4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

C28H37ClN6O — CID 69082166

IUPAC4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCC(C)N[C@H]1CCCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)C1
InChIInChI=1S/C28H37ClN6O/c1-20(2)33-21-9-7-16-34(17-21)28(12-4-3-5-13-28)19-32-26(36)22-18-35(27-30-14-8-15-31-27)24-11-6-10-23(29)25(22)24/h6,8,10-11,14-15,18,20-21,33H,3-5,7,9,12-13,16-17,19H2,1-2H3,(H,32,36)/t21-/m0/s1
InChIKeyNEFBFJBZXQRIDF-NRFANRHFSA-N
MW509.10 g/mol
LogP4.97
Rot. Bonds7

About 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 69082166) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
PubChem CID69082166
Molecular FormulaC28H37ClN6O
Molecular Weight509.10 g/mol
Exact Mass508.27
IUPAC Name4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCC(C)N[C@H]1CCCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)C1
InChIInChI=1S/C28H37ClN6O/c1-20(2)33-21-9-7-16-34(17-21)28(12-4-3-5-13-28)19-32-26(36)22-18-35(27-30-14-8-15-31-27)24-11-6-10-23(29)25(22)24/h6,8,10-11,14-15,18,20-21,33H,3-5,7,9,12-13,16-17,19H2,1-2H3,(H,32,36)/t21-/m0/s1
InChIKeyNEFBFJBZXQRIDF-NRFANRHFSA-N
XLogP4.97
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.10
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (CID 69082166) is 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is CC(C)N[C@H]1CCCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)C1.
What is the InChIKey of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The InChIKey is NEFBFJBZXQRIDF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H37ClN6O/c1-20(2)33-21-9-7-16-34(17-21)28(12-4-3-5-13-28)19-32-26(36)22-18-35(27-30-14-8-15-31-27)24-11-6-10-23(29)25(22)24/h6,8,10-11,14-15,18,20-21,33H,3-5,7,9,12-13,16-17,19H2,1-2H3,(H,32,36)/t21-/m0/s1.
What are the key properties of 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 509.10 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 69082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).