N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

C25H26ClN5 — CID 175901767

IUPACN-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESC[C@H]1C[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C25H26ClN5/c1-17-11-19(16-31(14-17)15-18-7-3-2-4-8-18)29-25-28-13-22(26)24(30-25)21-12-27-23-10-6-5-9-20(21)23/h2-10,12-13,17,19,27H,11,14-16H2,1H3,(H,28,29,30)/t17-,19-/m0/s1
InChIKeyPPNAQOYMHUYWJG-HKUYNNGSSA-N
MW431.97 g/mol
LogP5.60
Rot. Bonds5

About N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 175901767) has the molecular formula C25H26ClN5 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID175901767
Molecular FormulaC25H26ClN5
Molecular Weight431.97 g/mol
Exact Mass431.19
IUPAC NameN-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESC[C@H]1C[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(Cc2ccccc2)C1
InChIInChI=1S/C25H26ClN5/c1-17-11-19(16-31(14-17)15-18-7-3-2-4-8-18)29-25-28-13-22(26)24(30-25)21-12-27-23-10-6-5-9-20(21)23/h2-10,12-13,17,19,27H,11,14-16H2,1H3,(H,28,29,30)/t17-,19-/m0/s1
InChIKeyPPNAQOYMHUYWJG-HKUYNNGSSA-N
XLogP5.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 175901767) is N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is C[C@H]1C[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is PPNAQOYMHUYWJG-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H26ClN5/c1-17-11-19(16-31(14-17)15-18-7-3-2-4-8-18)29-25-28-13-22(26)24(30-25)21-12-27-23-10-6-5-9-20(21)23/h2-10,12-13,17,19,27H,11,14-16H2,1H3,(H,28,29,30)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 175901767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).