N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

C30H38FN7O3 — CID 87210304

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N(C)CCc2ccncc2)n1
InChIInChI=1S/C30H38FN7O3/c1-22-33-28(27(31)29(34-22)37(2)17-14-23-12-15-32-16-13-23)35-36-30(40)26(18-24-8-6-7-9-24)19-38(21-39)41-20-25-10-4-3-5-11-25/h3-5,10-13,15-16,21,24,26H,6-9,14,17-20H2,1-2H3,(H,36,40)(H,33,34,35)/t26-/m0/s1
InChIKeyLYRMQZMNZDOHCX-SANMLTNESA-N
MW563.68 g/mol
LogP4.23
Rot. Bonds15

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 87210304) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
PubChem CID87210304
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N(C)CCc2ccncc2)n1
InChIInChI=1S/C30H38FN7O3/c1-22-33-28(27(31)29(34-22)37(2)17-14-23-12-15-32-16-13-23)35-36-30(40)26(18-24-8-6-7-9-24)19-38(21-39)41-20-25-10-4-3-5-11-25/h3-5,10-13,15-16,21,24,26H,6-9,14,17-20H2,1-2H3,(H,36,40)(H,33,34,35)/t26-/m0/s1
InChIKeyLYRMQZMNZDOHCX-SANMLTNESA-N
XLogP4.23
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (CID 87210304) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is Cc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N(C)CCc2ccncc2)n1.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The InChIKey is LYRMQZMNZDOHCX-SANMLTNESA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-22-33-28(27(31)29(34-22)37(2)17-14-23-12-15-32-16-13-23)35-36-30(40)26(18-24-8-6-7-9-24)19-38(21-39)41-20-25-10-4-3-5-11-25/h3-5,10-13,15-16,21,24,26H,6-9,14,17-20H2,1-2H3,(H,36,40)(H,33,34,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 563.68 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 87210304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).