N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C21H21ClFN5O2 — CID 59570576

IUPACN-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC(=O)N(CC2CC2)C(N)=N1
InChIInChI=1S/C21H21ClFN5O2/c1-21(9-18(29)28(20(24)27-21)11-12-2-3-12)15-8-14(5-6-16(15)23)26-19(30)17-7-4-13(22)10-25-17/h4-8,10,12H,2-3,9,11H2,1H3,(H2,24,27)(H,26,30)/t21-/m0/s1
InChIKeyGBWNBZWXCNZYEH-NRFANRHFSA-N
MW429.88 g/mol
LogP3.30
Rot. Bonds5

About N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 59570576) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID59570576
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC NameN-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC(=O)N(CC2CC2)C(N)=N1
InChIInChI=1S/C21H21ClFN5O2/c1-21(9-18(29)28(20(24)27-21)11-12-2-3-12)15-8-14(5-6-16(15)23)26-19(30)17-7-4-13(22)10-25-17/h4-8,10,12H,2-3,9,11H2,1H3,(H2,24,27)(H,26,30)/t21-/m0/s1
InChIKeyGBWNBZWXCNZYEH-NRFANRHFSA-N
XLogP3.30
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 59570576) is N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC(=O)N(CC2CC2)C(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is GBWNBZWXCNZYEH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-21(9-18(29)28(20(24)27-21)11-12-2-3-12)15-8-14(5-6-16(15)23)26-19(30)17-7-4-13(22)10-25-17/h4-8,10,12H,2-3,9,11H2,1H3,(H2,24,27)(H,26,30)/t21-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1-(cyclopropylmethyl)-4-methyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 59570576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).