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

C21H23ClFN7O — CID 24949093

IUPAC(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN7O/c1-30(2)19(31)10-16(12-5-7-14(23)8-6-12)25-21-24-11-15(22)20(27-21)26-18-9-17(28-29-18)13-3-4-13/h5-9,11,13,16H,3-4,10H2,1-2H3,(H3,24,25,26,27,28,29)/t16-/m0/s1
InChIKeyHRMCEFNIUDHQEI-INIZCTEOSA-N
MW443.91 g/mol
LogP4.24
Rot. Bonds8

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

(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide (PubChem CID 24949093) has the molecular formula C21H23ClFN7O and a molecular weight of 443.91 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,N-dimethylpropanamide.

Molecular Properties

Compound Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide
PubChem CID24949093
Molecular FormulaC21H23ClFN7O
Molecular Weight443.91 g/mol
Exact Mass443.16
IUPAC Name(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN7O/c1-30(2)19(31)10-16(12-5-7-14(23)8-6-12)25-21-24-11-15(22)20(27-21)26-18-9-17(28-29-18)13-3-4-13/h5-9,11,13,16H,3-4,10H2,1-2H3,(H3,24,25,26,27,28,29)/t16-/m0/s1
InChIKeyHRMCEFNIUDHQEI-INIZCTEOSA-N
XLogP4.24
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.24
H-Bond Donors ≤ 53
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,N-dimethylpropanamide?
The IUPAC name of (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide (CID 24949093) is (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide.
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,N-dimethylpropanamide?
The canonical SMILES for (3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide is CN(C)C(=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,N-dimethylpropanamide?
The InChIKey is HRMCEFNIUDHQEI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClFN7O/c1-30(2)19(31)10-16(12-5-7-14(23)8-6-12)25-21-24-11-15(22)20(27-21)26-18-9-17(28-29-18)13-3-4-13/h5-9,11,13,16H,3-4,10H2,1-2H3,(H3,24,25,26,27,28,29)/t16-/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,N-dimethylpropanamide?
(3S)-3-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(4-fluorophenyl)-N,N-dimethylpropanamide has a molecular weight of 443.91 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 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,N-dimethylpropanamide is sourced from PubChem (CID 24949093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).