N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide

C28H33ClN8O2 — CID 123235430

IUPACN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H33ClN8O2/c1-36(2)13-5-8-25(38)33-20-14-32-37(17-20)18-28(39)11-9-19(10-12-28)34-27-31-16-23(29)26(35-27)22-15-30-24-7-4-3-6-21(22)24/h3-8,14-17,19,30,39H,9-13,18H2,1-2H3,(H,33,38)(H,31,34,35)
InChIKeyJIFJNVKPKQEQEX-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.32
Rot. Bonds9

About N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide

N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 123235430) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide
PubChem CID123235430
Molecular FormulaC28H33ClN8O2
Molecular Weight549.08 g/mol
Exact Mass548.24
IUPAC NameN-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H33ClN8O2/c1-36(2)13-5-8-25(38)33-20-14-32-37(17-20)18-28(39)11-9-19(10-12-28)34-27-31-16-23(29)26(35-27)22-15-30-24-7-4-3-6-21(22)24/h3-8,14-17,19,30,39H,9-13,18H2,1-2H3,(H,33,38)(H,31,34,35)
InChIKeyJIFJNVKPKQEQEX-UHFFFAOYSA-N
XLogP4.32
TPSA123.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide (CID 123235430) is N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is JIFJNVKPKQEQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c1-36(2)13-5-8-25(38)33-20-14-32-37(17-20)18-28(39)11-9-19(10-12-28)34-27-31-16-23(29)26(35-27)22-15-30-24-7-4-3-6-21(22)24/h3-8,14-17,19,30,39H,9-13,18H2,1-2H3,(H,33,38)(H,31,34,35).
What are the key properties of N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide?
N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 549.08 g/mol, XLogP of 4.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]pyrazol-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123235430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).