(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide

C20H21ClFN7O — CID 11441796

IUPAC(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN7O/c1-23-18(30)9-15(11-4-6-13(22)7-5-11)25-20-24-10-14(21)19(27-20)26-17-8-16(28-29-17)12-2-3-12/h4-8,10,12,15H,2-3,9H2,1H3,(H,23,30)(H3,24,25,26,27,28,29)/t15-/m0/s1
InChIKeySDYJEUJNTJEGGY-HNNXBMFYSA-N
MW429.89 g/mol
LogP3.90
Rot. Bonds8

About (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide

(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 11441796) has the molecular formula C20H21ClFN7O and a molecular weight of 429.89 g/mol. Its IUPAC name is (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide
PubChem CID11441796
Molecular FormulaC20H21ClFN7O
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide
SMILESCNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN7O/c1-23-18(30)9-15(11-4-6-13(22)7-5-11)25-20-24-10-14(21)19(27-20)26-17-8-16(28-29-17)12-2-3-12/h4-8,10,12,15H,2-3,9H2,1H3,(H,23,30)(H3,24,25,26,27,28,29)/t15-/m0/s1
InChIKeySDYJEUJNTJEGGY-HNNXBMFYSA-N
XLogP3.90
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide?
The IUPAC name of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide (CID 11441796) is (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide.
What is the SMILES notation for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide?
The canonical SMILES for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide is CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide?
The InChIKey is SDYJEUJNTJEGGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClFN7O/c1-23-18(30)9-15(11-4-6-13(22)7-5-11)25-20-24-10-14(21)19(27-20)26-17-8-16(28-29-17)12-2-3-12/h4-8,10,12,15H,2-3,9H2,1H3,(H,23,30)(H3,24,25,26,27,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide?
(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 429.89 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 11441796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).