6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline

C23H32F2N6O — CID 151761176

IUPAC6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline
SMILESCC(C)[C@@H]1CN(c2nccc(-c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(N)c3F)n2)CCO1
InChIInChI=1S/C23H32F2N6O/c1-14(2)19-13-31(9-10-32-19)23-27-6-5-17(28-23)20-16(24)11-18(22(26)21(20)25)30-8-7-29(4)15(3)12-30/h5-6,11,14-15,19H,7-10,12-13,26H2,1-4H3/t15-,19-/m0/s1
InChIKeyRQPDLRBCQDXGEW-KXBFYZLASA-N
MW446.55 g/mol
LogP3.01
Rot. Bonds4

About 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline

6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline (PubChem CID 151761176) has the molecular formula C23H32F2N6O and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline
PubChem CID151761176
Molecular FormulaC23H32F2N6O
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline
SMILESCC(C)[C@@H]1CN(c2nccc(-c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(N)c3F)n2)CCO1
InChIInChI=1S/C23H32F2N6O/c1-14(2)19-13-31(9-10-32-19)23-27-6-5-17(28-23)20-16(24)11-18(22(26)21(20)25)30-8-7-29(4)15(3)12-30/h5-6,11,14-15,19H,7-10,12-13,26H2,1-4H3/t15-,19-/m0/s1
InChIKeyRQPDLRBCQDXGEW-KXBFYZLASA-N
XLogP3.01
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline?
The IUPAC name of 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline (CID 151761176) is 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline.
What is the SMILES notation for 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline?
The canonical SMILES for 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline is CC(C)[C@@H]1CN(c2nccc(-c3c(F)cc(N4CCN(C)[C@@H](C)C4)c(N)c3F)n2)CCO1.
What is the InChIKey of 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline?
The InChIKey is RQPDLRBCQDXGEW-KXBFYZLASA-N. The full InChI is InChI=1S/C23H32F2N6O/c1-14(2)19-13-31(9-10-32-19)23-27-6-5-17(28-23)20-16(24)11-18(22(26)21(20)25)30-8-7-29(4)15(3)12-30/h5-6,11,14-15,19H,7-10,12-13,26H2,1-4H3/t15-,19-/m0/s1.
What are the key properties of 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline?
6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline has a molecular weight of 446.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline is sourced from PubChem (CID 151761176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).