tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane

C41H57ClN10O4 — CID 145078437

IUPACtert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)OC(=O)n1ccc2c(NC3CCCCC3)nc(Cl)nc21.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H30N6O2.C17H23ClN4O2.CH4/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16;1-17(2,3)24-16(23)22-10-9-12-13(20-15(18)21-14(12)22)19-11-7-5-4-6-8-11;/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28);9-11H,4-8H2,1-3H3,(H,19,20,21);1H4
InChIKeyWTHUXKLAKZADLM-UHFFFAOYSA-N
MW789.43 g/mol
LogP9.54
Rot. Bonds8

About tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane

tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane (PubChem CID 145078437) has the molecular formula C41H57ClN10O4 and a molecular weight of 789.43 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane
PubChem CID145078437
Molecular FormulaC41H57ClN10O4
Molecular Weight789.43 g/mol
Exact Mass788.43
IUPAC Nametert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane
SMILESC.CC(C)(C)OC(=O)n1ccc2c(NC3CCCCC3)nc(Cl)nc21.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H30N6O2.C17H23ClN4O2.CH4/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16;1-17(2,3)24-16(23)22-10-9-12-13(20-15(18)21-14(12)22)19-11-7-5-4-6-8-11;/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28);9-11H,4-8H2,1-3H3,(H,19,20,21);1H4
InChIKeyWTHUXKLAKZADLM-UHFFFAOYSA-N
XLogP9.54
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.43
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane with MolForge

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Related Compounds

N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
4-(Cyclohexylamino)-2-[[2-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]amino]-7H-pyrrolo[2,3-D]pyrimidine-5-carbonitrile
CID 155118903
2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118974
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
N6-cyclohexyl-N2-[2-methoxy-4-[4-(2-pyridylmethyl)piperazin-1-yl]phenyl]-9H-purine-2,6-diamine
CID 68749727
4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320416
1-[4-[[5-Chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-pyridin-3-ylethyl)urea
CID 141759648
4-(cyclohexylamino)-2-[2-methoxy-4-(3-oxomorpholin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109123
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-oxopyrrolidin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109126
1-[4-[[4-(cyclohexylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
CID 155109171
1-[4-[[4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
CID 155118890
1-[4-[[5-Chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155539390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane?
The IUPAC name of tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane (CID 145078437) is tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane.
What is the SMILES notation for tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane?
The canonical SMILES for tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane is C.CC(C)(C)OC(=O)n1ccc2c(NC3CCCCC3)nc(Cl)nc21.COc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1.
What is the InChIKey of tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane?
The InChIKey is WTHUXKLAKZADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.C17H23ClN4O2.CH4/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16;1-17(2,3)24-16(23)22-10-9-12-13(20-15(18)21-14(12)22)19-11-7-5-4-6-8-11;/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28);9-11H,4-8H2,1-3H3,(H,19,20,21);1H4.
What are the key properties of tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane?
tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane has a molecular weight of 789.43 g/mol, XLogP of 9.54, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(cyclohexylamino)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-N-cyclohexyl-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;methane is sourced from PubChem (CID 145078437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).