6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C21H22ClF5N6O — CID 11329598

IUPAC6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(-n2cccn2)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F
InChIInChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)29-19-17(18(22)30-20(31-19)33-8-4-6-28-33)16-14(23)10-13(11-15(16)24)34-9-5-7-32(2)3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,29,30,31)/t12-/m0/s1
InChIKeySUOXFBDPJVPFGZ-LBPRGKRZSA-N
MW504.89 g/mol
LogP4.95
Rot. Bonds9

About 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 11329598) has the molecular formula C21H22ClF5N6O and a molecular weight of 504.89 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
PubChem CID11329598
Molecular FormulaC21H22ClF5N6O
Molecular Weight504.89 g/mol
Exact Mass504.15
IUPAC Name6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(-n2cccn2)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F
InChIInChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)29-19-17(18(22)30-20(31-19)33-8-4-6-28-33)16-14(23)10-13(11-15(16)24)34-9-5-7-32(2)3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,29,30,31)/t12-/m0/s1
InChIKeySUOXFBDPJVPFGZ-LBPRGKRZSA-N
XLogP4.95
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 11329598) is 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is C[C@H](Nc1nc(-n2cccn2)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F.
What is the InChIKey of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
The InChIKey is SUOXFBDPJVPFGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClF5N6O/c1-12(21(25,26)27)29-19-17(18(22)30-20(31-19)33-8-4-6-28-33)16-14(23)10-13(11-15(16)24)34-9-5-7-32(2)3/h4,6,8,10-12H,5,7,9H2,1-3H3,(H,29,30,31)/t12-/m0/s1.
What are the key properties of 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?
6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 504.89 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 11329598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).