ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate

C32H39N5O3 — CID 131632969

IUPACethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23?,24?,28-/m0/s1
InChIKeyYPZOCKHNHHMXDI-ZWGPAORLSA-N
MW541.70 g/mol
LogP6.52
Rot. Bonds10

About ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate (PubChem CID 131632969) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
PubChem CID131632969
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Nameethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23?,24?,28-/m0/s1
InChIKeyYPZOCKHNHHMXDI-ZWGPAORLSA-N
XLogP6.52
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
CID 156857237
CID 156857237
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
8-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 22736177
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate (CID 131632969) is ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate?
The InChIKey is YPZOCKHNHHMXDI-ZWGPAORLSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23?,24?,28-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate has a molecular weight of 541.70 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate is sourced from PubChem (CID 131632969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).