N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C22H36FN7O3 — CID 58000527

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@H](N(C)C)C2)n1
InChIInChI=1S/C22H36FN7O3/c1-4-18-24-20(19(23)21(25-18)29-10-9-17(13-29)28(2)3)26-27-22(32)16(12-30(33)14-31)11-15-7-5-6-8-15/h14-17,33H,4-13H2,1-3H3,(H,27,32)(H,24,25,26)/t16-,17+/m1/s1
InChIKeyBVPKMJDCXRDGFX-SJORKVTESA-N
MW465.57 g/mol
LogP1.81
Rot. Bonds11

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000527) has the molecular formula C22H36FN7O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000527
Molecular FormulaC22H36FN7O3
Molecular Weight465.57 g/mol
Exact Mass465.29
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@H](N(C)C)C2)n1
InChIInChI=1S/C22H36FN7O3/c1-4-18-24-20(19(23)21(25-18)29-10-9-17(13-29)28(2)3)26-27-22(32)16(12-30(33)14-31)11-15-7-5-6-8-15/h14-17,33H,4-13H2,1-3H3,(H,27,32)(H,24,25,26)/t16-,17+/m1/s1
InChIKeyBVPKMJDCXRDGFX-SJORKVTESA-N
XLogP1.81
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 58000527) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[C@H](N(C)C)C2)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is BVPKMJDCXRDGFX-SJORKVTESA-N. The full InChI is InChI=1S/C22H36FN7O3/c1-4-18-24-20(19(23)21(25-18)29-10-9-17(13-29)28(2)3)26-27-22(32)16(12-30(33)14-31)11-15-7-5-6-8-15/h14-17,33H,4-13H2,1-3H3,(H,27,32)(H,24,25,26)/t16-,17+/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 465.57 g/mol, XLogP of 1.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).