N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

C29H43ClFN7O3 — CID 142704777

IUPACN-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCN(C)C1CN(C2=NCN(Cl)C(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)=C2F)CC1(C)C
InChIInChI=1S/C29H43ClFN7O3/c1-29(2)18-36(16-24(29)35(3)4)26-25(31)27(38(30)19-32-26)33-34-28(40)23(14-21-10-8-9-11-21)15-37(20-39)41-17-22-12-6-5-7-13-22/h5-7,12-13,20-21,23-24,33H,8-11,14-19H2,1-4H3,(H,34,40)/t23-,24?/m1/s1
InChIKeyJRGXFYUTEBGYKM-MIHMCVIASA-N
MW592.16 g/mol
LogP3.63
Rot. Bonds12

About N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 142704777) has the molecular formula C29H43ClFN7O3 and a molecular weight of 592.16 g/mol. Its IUPAC name is N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
PubChem CID142704777
Molecular FormulaC29H43ClFN7O3
Molecular Weight592.16 g/mol
Exact Mass591.31
IUPAC NameN-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCN(C)C1CN(C2=NCN(Cl)C(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)=C2F)CC1(C)C
InChIInChI=1S/C29H43ClFN7O3/c1-29(2)18-36(16-24(29)35(3)4)26-25(31)27(38(30)19-32-26)33-34-28(40)23(14-21-10-8-9-11-21)15-37(20-39)41-17-22-12-6-5-7-13-22/h5-7,12-13,20-21,23-24,33H,8-11,14-19H2,1-4H3,(H,34,40)/t23-,24?/m1/s1
InChIKeyJRGXFYUTEBGYKM-MIHMCVIASA-N
XLogP3.63
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.16
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (CID 142704777) is N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is CN(C)C1CN(C2=NCN(Cl)C(NNC(=O)[C@H](CC3CCCC3)CN(C=O)OCc3ccccc3)=C2F)CC1(C)C.
What is the InChIKey of N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The InChIKey is JRGXFYUTEBGYKM-MIHMCVIASA-N. The full InChI is InChI=1S/C29H43ClFN7O3/c1-29(2)18-36(16-24(29)35(3)4)26-25(31)27(38(30)19-32-26)33-34-28(40)23(14-21-10-8-9-11-21)15-37(20-39)41-17-22-12-6-5-7-13-22/h5-7,12-13,20-21,23-24,33H,8-11,14-19H2,1-4H3,(H,34,40)/t23-,24?/m1/s1.
What are the key properties of N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 592.16 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[3-chloro-6-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-5-fluoro-2H-pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 142704777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).