tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

C39H39ClN10O5 — CID 159958548

IUPACtert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)c2occc2n1
InChIInChI=1S/C21H21N5O3.C18H18ClN5O2/c1-13-23-17-9-10-28-18(17)19(24-13)25-16-7-5-14(6-8-16)15-11-22-26(12-15)20(27)29-21(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-12H,1-4H3,(H,23,24,25);4-11H,1-3H3,(H,20,22,23)
InChIKeyODAHEKAVBOBWIS-UHFFFAOYSA-N
MW763.26 g/mol
LogP9.44
Rot. Bonds6

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 159958548) has the molecular formula C39H39ClN10O5 and a molecular weight of 763.26 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID159958548
Molecular FormulaC39H39ClN10O5
Molecular Weight763.26 g/mol
Exact Mass762.28
IUPAC Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)c2occc2n1
InChIInChI=1S/C21H21N5O3.C18H18ClN5O2/c1-13-23-17-9-10-28-18(17)19(24-13)25-16-7-5-14(6-8-16)15-11-22-26(12-15)20(27)29-21(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-12H,1-4H3,(H,23,24,25);4-11H,1-3H3,(H,20,22,23)
InChIKeyODAHEKAVBOBWIS-UHFFFAOYSA-N
XLogP9.44
TPSA177.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.26
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate (CID 159958548) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.Cc1nc(Nc2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)cc2)c2occc2n1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is ODAHEKAVBOBWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.C18H18ClN5O2/c1-13-23-17-9-10-28-18(17)19(24-13)25-16-7-5-14(6-8-16)15-11-22-26(12-15)20(27)29-21(2,3)4;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15/h5-12H,1-4H3,(H,23,24,25);4-11H,1-3H3,(H,20,22,23).
What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 763.26 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 159958548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).