5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide

C29H30N6O2 — CID 158681128

IUPAC5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)ccc2[nH]1)C1CCOCC1
InChIInChI=1S/C29H30N6O2/c1-29(2,18-30)21-6-10-31-25(17-21)24-7-11-32-27(34-24)15-19-4-5-23-20(14-19)16-26(33-23)28(36)35(3)22-8-12-37-13-9-22/h4-7,10-11,14,16-17,22,33H,8-9,12-13,15H2,1-3H3
InChIKeyIFDIAKKOFCSKGN-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.66
Rot. Bonds6

About 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide

5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide (PubChem CID 158681128) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide
PubChem CID158681128
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(Cc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)ccc2[nH]1)C1CCOCC1
InChIInChI=1S/C29H30N6O2/c1-29(2,18-30)21-6-10-31-25(17-21)24-7-11-32-27(34-24)15-19-4-5-23-20(14-19)16-26(33-23)28(36)35(3)22-8-12-37-13-9-22/h4-7,10-11,14,16-17,22,33H,8-9,12-13,15H2,1-3H3
InChIKeyIFDIAKKOFCSKGN-UHFFFAOYSA-N
XLogP4.66
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide?
The IUPAC name of 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide (CID 158681128) is 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(Cc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)ccc2[nH]1)C1CCOCC1.
What is the InChIKey of 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide?
The InChIKey is IFDIAKKOFCSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-29(2,18-30)21-6-10-31-25(17-21)24-7-11-32-27(34-24)15-19-4-5-23-20(14-19)16-26(33-23)28(36)35(3)22-8-12-37-13-9-22/h4-7,10-11,14,16-17,22,33H,8-9,12-13,15H2,1-3H3.
What are the key properties of 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide?
5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]methyl]-N-methyl-N-(oxan-4-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 158681128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).