N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C32H34N8O2 — CID 137381950

IUPACN-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C32H34N8O2/c41-32(37-26-2-1-3-27(18-26)40-12-14-42-15-13-40)29-16-22-4-5-23(17-28(22)38-29)31-33-11-10-30(39-31)36-25-8-6-21(7-9-25)24-19-34-35-20-24/h4-11,16-17,19-20,26-27,38H,1-3,12-15,18H2,(H,34,35)(H,37,41)(H,33,36,39)
InChIKeyIYHAVYVBJPACHS-UHFFFAOYSA-N
MW562.68 g/mol
LogP5.13
Rot. Bonds7

About N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137381950) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137381950
Molecular FormulaC32H34N8O2
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC NameN-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1
InChIInChI=1S/C32H34N8O2/c41-32(37-26-2-1-3-27(18-26)40-12-14-42-15-13-40)29-16-22-4-5-23(17-28(22)38-29)31-33-11-10-30(39-31)36-25-8-6-21(7-9-25)24-19-34-35-20-24/h4-11,16-17,19-20,26-27,38H,1-3,12-15,18H2,(H,34,35)(H,37,41)(H,33,36,39)
InChIKeyIYHAVYVBJPACHS-UHFFFAOYSA-N
XLogP5.13
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137381950) is N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is O=C(NC1CCCC(N2CCOCC2)C1)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1.
What is the InChIKey of N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is IYHAVYVBJPACHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c41-32(37-26-2-1-3-27(18-26)40-12-14-42-15-13-40)29-16-22-4-5-23(17-28(22)38-29)31-33-11-10-30(39-31)36-25-8-6-21(7-9-25)24-19-34-35-20-24/h4-11,16-17,19-20,26-27,38H,1-3,12-15,18H2,(H,34,35)(H,37,41)(H,33,36,39).
What are the key properties of N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 562.68 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylcyclohexyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).