N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide

C30H35N7O2 — CID 10142989

IUPACN-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C30H35N7O2/c1-35-10-12-36(13-11-35)30(38)32-17-22-14-24(15-22)37-18-26(27-28(31)33-20-34-29(27)37)23-8-5-9-25(16-23)39-19-21-6-3-2-4-7-21/h2-9,16,18,20,22,24H,10-15,17,19H2,1H3,(H,32,38)(H2,31,33,34)
InChIKeyLMZRVISNBTZFBE-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.17
Rot. Bonds7

About N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide

N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide (PubChem CID 10142989) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
PubChem CID10142989
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC NameN-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C30H35N7O2/c1-35-10-12-36(13-11-35)30(38)32-17-22-14-24(15-22)37-18-26(27-28(31)33-20-34-29(27)37)23-8-5-9-25(16-23)39-19-21-6-3-2-4-7-21/h2-9,16,18,20,22,24H,10-15,17,19H2,1H3,(H,32,38)(H2,31,33,34)
InChIKeyLMZRVISNBTZFBE-UHFFFAOYSA-N
XLogP4.17
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
(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
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
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
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
CID 18792906
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
1-[[3-[4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-butylurea
CID 10300519

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide (CID 10142989) is N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NCC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is LMZRVISNBTZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-35-10-12-36(13-11-35)30(38)32-17-22-14-24(15-22)37-18-26(27-28(31)33-20-34-29(27)37)23-8-5-9-25(16-23)39-19-21-6-3-2-4-7-21/h2-9,16,18,20,22,24H,10-15,17,19H2,1H3,(H,32,38)(H2,31,33,34).
What are the key properties of N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide?
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10142989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).