tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane

C80H108Cl4N18O5 — CID 157362855

IUPACtert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane
SMILESC.C.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCCCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C25H30ClN5O.C24H29ClN6O.C15H15Cl2N3O.C13H22N4O2.3CH4/c1-17(25(27)32)21-10-6-5-7-19(21)11-12-23-22(26)15-28-24(30-23)13-18-14-29-31(16-18)20-8-3-2-4-9-20;1-16(24(26)32)20-5-3-2-4-18(20)6-7-22-21(25)14-28-23(30-22)12-17-13-29-31(15-17)19-8-10-27-11-9-19;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;;;/h5-7,10,14-17,20H,2-4,8-9,11-13H2,1H3,(H2,27,32);2-5,13-16,19,27H,6-12H2,1H3,(H2,26,32);2-5,8-9H,6-7H2,1H3,(H2,18,21);8-9,11H,4-7,14H2,1-3H3;3*1H4
InChIKeyBIVNKRMQANPNTP-UHFFFAOYSA-N
MW1543.68 g/mol
LogP15.12
Rot. Bonds22

About tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane

tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane (PubChem CID 157362855) has the molecular formula C80H108Cl4N18O5 and a molecular weight of 1543.68 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane.

Molecular Properties

Compound Nametert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane
PubChem CID157362855
Molecular FormulaC80H108Cl4N18O5
Molecular Weight1543.68 g/mol
Exact Mass1540.75
IUPAC Nametert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane
SMILESC.C.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCCCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1
InChIInChI=1S/C25H30ClN5O.C24H29ClN6O.C15H15Cl2N3O.C13H22N4O2.3CH4/c1-17(25(27)32)21-10-6-5-7-19(21)11-12-23-22(26)15-28-24(30-23)13-18-14-29-31(16-18)20-8-3-2-4-9-20;1-16(24(26)32)20-5-3-2-4-18(20)6-7-22-21(25)14-28-23(30-22)12-17-13-29-31(15-17)19-8-10-27-11-9-19;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;;;/h5-7,10,14-17,20H,2-4,8-9,11-13H2,1H3,(H2,27,32);2-5,13-16,19,27H,6-12H2,1H3,(H2,26,32);2-5,8-9H,6-7H2,1H3,(H2,18,21);8-9,11H,4-7,14H2,1-3H3;3*1H4
InChIKeyBIVNKRMQANPNTP-UHFFFAOYSA-N
XLogP15.12
TPSA327.66 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.68
LogP ≤ 515.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane?
The IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane (CID 157362855) is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane.
What is the SMILES notation for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane?
The canonical SMILES for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane is C.C.C.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCCCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCNCC3)c2)ncc1Cl.CC(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.
What is the InChIKey of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane?
The InChIKey is BIVNKRMQANPNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O.C24H29ClN6O.C15H15Cl2N3O.C13H22N4O2.3CH4/c1-17(25(27)32)21-10-6-5-7-19(21)11-12-23-22(26)15-28-24(30-23)13-18-14-29-31(16-18)20-8-3-2-4-9-20;1-16(24(26)32)20-5-3-2-4-18(20)6-7-22-21(25)14-28-23(30-22)12-17-13-29-31(15-17)19-8-10-27-11-9-19;1-9(14(18)21)11-5-3-2-4-10(11)6-7-13-12(16)8-19-15(17)20-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;;;/h5-7,10,14-17,20H,2-4,8-9,11-13H2,1H3,(H2,27,32);2-5,13-16,19,27H,6-12H2,1H3,(H2,26,32);2-5,8-9H,6-7H2,1H3,(H2,18,21);8-9,11H,4-7,14H2,1-3H3;3*1H4.
What are the key properties of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane?
tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane has a molecular weight of 1543.68 g/mol, XLogP of 15.12, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;2-[2-[2-[5-chloro-2-[(1-cyclohexylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane is sourced from PubChem (CID 157362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).