7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C30H35N5O — CID 174472431

IUPAC7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCCN(CC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C30H35N5O/c1-21-7-6-12-34(16-21)17-23-13-25(14-23)35-18-27(28-29(31)32-20-33-30(28)35)24-10-5-11-26(15-24)36-19-22-8-3-2-4-9-22/h2-5,8-11,15,18,20-21,23,25H,6-7,12-14,16-17,19H2,1H3,(H2,31,32,33)
InChIKeyNBHDTRFCSXHBFG-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.94
Rot. Bonds7

About 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174472431) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID174472431
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC Name7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CCCN(CC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C30H35N5O/c1-21-7-6-12-34(16-21)17-23-13-25(14-23)35-18-27(28-29(31)32-20-33-30(28)35)24-10-5-11-26(15-24)36-19-22-8-3-2-4-9-22/h2-5,8-11,15,18,20-21,23,25H,6-7,12-14,16-17,19H2,1H3,(H2,31,32,33)
InChIKeyNBHDTRFCSXHBFG-UHFFFAOYSA-N
XLogP5.94
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 174472431) is 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CC1CCCN(CC2CC(n3cc(-c4cccc(OCc5ccccc5)c4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NBHDTRFCSXHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-21-7-6-12-34(16-21)17-23-13-25(14-23)35-18-27(28-29(31)32-20-33-30(28)35)24-10-5-11-26(15-24)36-19-22-8-3-2-4-9-22/h2-5,8-11,15,18,20-21,23,25H,6-7,12-14,16-17,19H2,1H3,(H2,31,32,33).
What are the key properties of 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 481.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174472431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).