N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

C27H41ClFN7O4 — CID 87210040

IUPACN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(C=O)OC3CCCCO3)c2F)C1
InChIInChI=1S/C27H41ClFN7O4/c1-27(35-11-5-6-12-35)16-34(17-27)24-22(29)23(30-26(28)31-24)32-33-25(38)20(14-19-8-2-3-9-19)15-36(18-37)40-21-10-4-7-13-39-21/h18-21H,2-17H2,1H3,(H,33,38)(H,30,31,32)/t20-,21?/m0/s1
InChIKeyYHNFWGVMRLDZAH-BGERDNNASA-N
MW582.12 g/mol
LogP3.50
Rot. Bonds12

About N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (PubChem CID 87210040) has the molecular formula C27H41ClFN7O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
PubChem CID87210040
Molecular FormulaC27H41ClFN7O4
Molecular Weight582.12 g/mol
Exact Mass581.29
IUPAC NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
SMILESCC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(C=O)OC3CCCCO3)c2F)C1
InChIInChI=1S/C27H41ClFN7O4/c1-27(35-11-5-6-12-35)16-34(17-27)24-22(29)23(30-26(28)31-24)32-33-25(38)20(14-19-8-2-3-9-19)15-36(18-37)40-21-10-4-7-13-39-21/h18-21H,2-17H2,1H3,(H,33,38)(H,30,31,32)/t20-,21?/m0/s1
InChIKeyYHNFWGVMRLDZAH-BGERDNNASA-N
XLogP3.50
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.12
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (CID 87210040) is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.
What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is CC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(C=O)OC3CCCCO3)c2F)C1.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
The InChIKey is YHNFWGVMRLDZAH-BGERDNNASA-N. The full InChI is InChI=1S/C27H41ClFN7O4/c1-27(35-11-5-6-12-35)16-34(17-27)24-22(29)23(30-26(28)31-24)32-33-25(38)20(14-19-8-2-3-9-19)15-36(18-37)40-21-10-4-7-13-39-21/h18-21H,2-17H2,1H3,(H,33,38)(H,30,31,32)/t20-,21?/m0/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide has a molecular weight of 582.12 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is sourced from PubChem (CID 87210040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).