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

C25H31ClFN9O — CID 166636568

IUPAC(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C25H31ClFN9O/c1-15-11-21(33-32-15)29-20-12-22(35-10-8-17(14-35)34(2)3)31-25(30-20)28-16-7-9-36(13-16)24(37)18-5-4-6-19(26)23(18)27/h4-6,11-12,16-17H,7-10,13-14H2,1-3H3,(H3,28,29,30,31,32,33)/t16-,17-/m0/s1
InChIKeyRJKPTZNWRFCMEL-IRXDYDNUSA-N
MW528.04 g/mol
LogP3.51
Rot. Bonds7

About (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166636568) has the molecular formula C25H31ClFN9O and a molecular weight of 528.04 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166636568
Molecular FormulaC25H31ClFN9O
Molecular Weight528.04 g/mol
Exact Mass527.23
IUPAC Name(3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCc1cc(Nc2cc(N3CC[C@H](N(C)C)C3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)n[nH]1
InChIInChI=1S/C25H31ClFN9O/c1-15-11-21(33-32-15)29-20-12-22(35-10-8-17(14-35)34(2)3)31-25(30-20)28-16-7-9-36(13-16)24(37)18-5-4-6-19(26)23(18)27/h4-6,11-12,16-17H,7-10,13-14H2,1-3H3,(H3,28,29,30,31,32,33)/t16-,17-/m0/s1
InChIKeyRJKPTZNWRFCMEL-IRXDYDNUSA-N
XLogP3.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166636568) is (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is Cc1cc(Nc2cc(N3CC[C@H](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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is RJKPTZNWRFCMEL-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H31ClFN9O/c1-15-11-21(33-32-15)29-20-12-22(35-10-8-17(14-35)34(2)3)31-25(30-20)28-16-7-9-36(13-16)24(37)18-5-4-6-19(26)23(18)27/h4-6,11-12,16-17H,7-10,13-14H2,1-3H3,(H3,28,29,30,31,32,33)/t16-,17-/m0/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(3S)-3-[[4-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 528.04 g/mol, XLogP of 3.51, 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166636568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).