N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide

C22H33ClFN7O3 — CID 163670341

IUPACN-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide
SMILESCC1CN(c2nc(Cl)nc(NNC(=O)C3(CN(O)C=O)CC3C3CCCC3)c2F)C[C@@H]1N(C)C
InChIInChI=1S/C22H33ClFN7O3/c1-13-9-30(10-16(13)29(2)3)19-17(24)18(25-21(23)26-19)27-28-20(33)22(11-31(34)12-32)8-15(22)14-6-4-5-7-14/h12-16,34H,4-11H2,1-3H3,(H,28,33)(H,25,26,27)/t13?,15?,16-,22?/m0/s1
InChIKeyJBZHHNWNDWGWLT-FIOQJJLZSA-N
MW498.00 g/mol
LogP2.14
Rot. Bonds9

About N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide

N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide (PubChem CID 163670341) has the molecular formula C22H33ClFN7O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide
PubChem CID163670341
Molecular FormulaC22H33ClFN7O3
Molecular Weight498.00 g/mol
Exact Mass497.23
IUPAC NameN-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide
SMILESCC1CN(c2nc(Cl)nc(NNC(=O)C3(CN(O)C=O)CC3C3CCCC3)c2F)C[C@@H]1N(C)C
InChIInChI=1S/C22H33ClFN7O3/c1-13-9-30(10-16(13)29(2)3)19-17(24)18(25-21(23)26-19)27-28-20(33)22(11-31(34)12-32)8-15(22)14-6-4-5-7-14/h12-16,34H,4-11H2,1-3H3,(H,28,33)(H,25,26,27)/t13?,15?,16-,22?/m0/s1
InChIKeyJBZHHNWNDWGWLT-FIOQJJLZSA-N
XLogP2.14
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.14
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-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide?
The IUPAC name of N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide (CID 163670341) is N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide.
What is the SMILES notation for N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide?
The canonical SMILES for N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide is CC1CN(c2nc(Cl)nc(NNC(=O)C3(CN(O)C=O)CC3C3CCCC3)c2F)C[C@@H]1N(C)C.
What is the InChIKey of N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide?
The InChIKey is JBZHHNWNDWGWLT-FIOQJJLZSA-N. The full InChI is InChI=1S/C22H33ClFN7O3/c1-13-9-30(10-16(13)29(2)3)19-17(24)18(25-21(23)26-19)27-28-20(33)22(11-31(34)12-32)8-15(22)14-6-4-5-7-14/h12-16,34H,4-11H2,1-3H3,(H,28,33)(H,25,26,27)/t13?,15?,16-,22?/m0/s1.
What are the key properties of N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide?
N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide has a molecular weight of 498.00 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[[2-chloro-6-[(3R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]carbamoyl]-2-cyclopentylcyclopropyl]methyl]-N-hydroxyformamide is sourced from PubChem (CID 163670341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).