7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C27H31N5O — CID 10366034

IUPAC7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)C1CCC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31N5O/c1-31(2)21-11-13-22(14-12-21)32-16-24(25-26(28)29-18-30-27(25)32)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-10,15-16,18,21-22H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeySMZGUJAXJDILLT-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.30
Rot. Bonds6

About 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10366034) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10366034
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)C1CCC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31N5O/c1-31(2)21-11-13-22(14-12-21)32-16-24(25-26(28)29-18-30-27(25)32)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-10,15-16,18,21-22H,11-14,17H2,1-2H3,(H2,28,29,30)
InChIKeySMZGUJAXJDILLT-UHFFFAOYSA-N
XLogP5.30
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411

Frequently Asked Questions

What is the IUPAC name of 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 10366034) is 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)C1CCC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SMZGUJAXJDILLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-31(2)21-11-13-22(14-12-21)32-16-24(25-26(28)29-18-30-27(25)32)20-9-6-10-23(15-20)33-17-19-7-4-3-5-8-19/h3-10,15-16,18,21-22H,11-14,17H2,1-2H3,(H2,28,29,30).
What are the key properties of 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 441.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10366034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).