4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

C26H33ClN6O — CID 70972844

IUPAC4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESC[C@@H]1CN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCCC2)CCN1
InChIInChI=1S/C26H33ClN6O/c1-19-16-32(15-14-28-19)26(10-4-2-3-5-11-26)18-31-24(34)20-17-33(25-29-12-7-13-30-25)22-9-6-8-21(27)23(20)22/h6-9,12-13,17,19,28H,2-5,10-11,14-16,18H2,1H3,(H,31,34)/t19-/m1/s1
InChIKeyKKPQCCRSURCXIM-LJQANCHMSA-N
MW481.04 g/mol
LogP4.19
Rot. Bonds5

About 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 70972844) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
PubChem CID70972844
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESC[C@@H]1CN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCCC2)CCN1
InChIInChI=1S/C26H33ClN6O/c1-19-16-32(15-14-28-19)26(10-4-2-3-5-11-26)18-31-24(34)20-17-33(25-29-12-7-13-30-25)22-9-6-8-21(27)23(20)22/h6-9,12-13,17,19,28H,2-5,10-11,14-16,18H2,1H3,(H,31,34)/t19-/m1/s1
InChIKeyKKPQCCRSURCXIM-LJQANCHMSA-N
XLogP4.19
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.19
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-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (CID 70972844) is 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is C[C@@H]1CN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCCC2)CCN1.
What is the InChIKey of 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The InChIKey is KKPQCCRSURCXIM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-19-16-32(15-14-28-19)26(10-4-2-3-5-11-26)18-31-24(34)20-17-33(25-29-12-7-13-30-25)22-9-6-8-21(27)23(20)22/h6-9,12-13,17,19,28H,2-5,10-11,14-16,18H2,1H3,(H,31,34)/t19-/m1/s1.
What are the key properties of 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 70972844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).