(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone

C24H29ClFN9O — CID 166629225

IUPAC(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC(N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H29ClFN9O/c1-14-9-20(32-31-14)28-19-10-21(35-12-16(13-35)33(2)3)30-24(29-19)27-15-7-8-34(11-15)23(36)17-5-4-6-18(25)22(17)26/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H3,27,28,29,30,31,32)/t15-/m0/s1
InChIKeyXGFZDOVTUBVZLI-HNNXBMFYSA-N
MW514.01 g/mol
LogP3.12
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone

(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166629225) has the molecular formula C24H29ClFN9O and a molecular weight of 514.01 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166629225
Molecular FormulaC24H29ClFN9O
Molecular Weight514.01 g/mol
Exact Mass513.22
IUPAC Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC(N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C24H29ClFN9O/c1-14-9-20(32-31-14)28-19-10-21(35-12-16(13-35)33(2)3)30-24(29-19)27-15-7-8-34(11-15)23(36)17-5-4-6-18(25)22(17)26/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H3,27,28,29,30,31,32)/t15-/m0/s1
InChIKeyXGFZDOVTUBVZLI-HNNXBMFYSA-N
XLogP3.12
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166629225) is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N3CC(N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is XGFZDOVTUBVZLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29ClFN9O/c1-14-9-20(32-31-14)28-19-10-21(35-12-16(13-35)33(2)3)30-24(29-19)27-15-7-8-34(11-15)23(36)17-5-4-6-18(25)22(17)26/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H3,27,28,29,30,31,32)/t15-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 514.01 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[3-(dimethylamino)azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).