[(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C23H37ClFN7O3 — CID 87210283

About [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87210283) has the molecular formula C23H37ClFN7O3 and a molecular weight of 514.05 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• PubChem CID: 87210283
• Molecular Formula: C23H37ClFN7O3
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.26
• IUPAC Name: [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
• SMILES: CCN(CC)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
• InChI: InChI=1S/C23H37ClFN7O3/c1-3-31(4-2)14-17-10-7-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-8-5-6-9-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1
• InChIKey: KHRLHIMVBAXKQN-SJORKVTESA-N
• XLogP: 3.49
• TPSA: 122.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The IUPAC name of [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87210283) is [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

What is the SMILES notation for [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The canonical SMILES for [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is CCN(CC)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.

What is the InChIKey of [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

The InChIKey is KHRLHIMVBAXKQN-SJORKVTESA-N. The full InChI is InChI=1S/C23H37ClFN7O3/c1-3-31(4-2)14-17-10-7-11-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-8-5-6-9-15/h15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t16-,17+/m1/s1.

What are the key properties of [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?

[(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 514.05 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[2-chloro-6-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87210283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).