N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

About N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (PubChem CID 135255699) has the molecular formula C31H37ClN8O2 and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
PubChem CID	135255699
Molecular Formula	C31H37ClN8O2
Molecular Weight	589.14 g/mol
Exact Mass	588.27
IUPAC Name	N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
SMILES	CCCC[C@H](CCNC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cn1)Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChI	InChI=1S/C31H37ClN8O2/c1-4-5-9-21(38-31-36-20-25(32)29(39-31)24-19-35-26-11-7-6-10-23(24)26)15-16-33-30(42)27-14-13-22(18-34-27)37-28(41)12-8-17-40(2)3/h6-8,10-14,18-21,35H,4-5,9,15-17H2,1-3H3,(H,33,42)(H,37,41)(H,36,38,39)/b12-8+/t21-/m1/s1
InChIKey	DZUWICCCFUTWGU-NBILRRPASA-N
XLogP	5.52
TPSA	127.93 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?

The IUPAC name of N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (CID 135255699) is N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide is CCCC[C@H](CCNC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cn1)Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?

The InChIKey is DZUWICCCFUTWGU-NBILRRPASA-N. The full InChI is InChI=1S/C31H37ClN8O2/c1-4-5-9-21(38-31-36-20-25(32)29(39-31)24-19-35-26-11-7-6-10-23(24)26)15-16-33-30(42)27-14-13-22(18-34-27)37-28(41)12-8-17-40(2)3/h6-8,10-14,18-21,35H,4-5,9,15-17H2,1-3H3,(H,33,42)(H,37,41)(H,36,38,39)/b12-8+/t21-/m1/s1.

What are the key properties of N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide?

N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide has a molecular weight of 589.14 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 135255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).