(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone

C30H31ClFN7O2 — CID 175897071

IUPAC(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone
SMILESCN1CCc2c(cccc2Oc2nc(N3CCNCC3)c3c(n2)N(C(=O)c2c(Cl)c(F)cc4[nH]ccc24)CCC3)C1
InChIInChI=1S/C30H31ClFN7O2/c1-37-13-8-19-18(17-37)4-2-6-24(19)41-30-35-27(38-14-10-33-11-15-38)21-5-3-12-39(28(21)36-30)29(40)25-20-7-9-34-23(20)16-22(32)26(25)31/h2,4,6-7,9,16,33-34H,3,5,8,10-15,17H2,1H3
InChIKeyNEZYOIQPXOMNOT-UHFFFAOYSA-N
MW576.08 g/mol
LogP4.53
Rot. Bonds4

About (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone

(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone (PubChem CID 175897071) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone.

Molecular Properties

Compound Name(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone
PubChem CID175897071
Molecular FormulaC30H31ClFN7O2
Molecular Weight576.08 g/mol
Exact Mass575.22
IUPAC Name(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone
SMILESCN1CCc2c(cccc2Oc2nc(N3CCNCC3)c3c(n2)N(C(=O)c2c(Cl)c(F)cc4[nH]ccc24)CCC3)C1
InChIInChI=1S/C30H31ClFN7O2/c1-37-13-8-19-18(17-37)4-2-6-24(19)41-30-35-27(38-14-10-33-11-15-38)21-5-3-12-39(28(21)36-30)29(40)25-20-7-9-34-23(20)16-22(32)26(25)31/h2,4,6-7,9,16,33-34H,3,5,8,10-15,17H2,1H3
InChIKeyNEZYOIQPXOMNOT-UHFFFAOYSA-N
XLogP4.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone?
The IUPAC name of (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone (CID 175897071) is (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone.
What is the SMILES notation for (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone?
The canonical SMILES for (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone is CN1CCc2c(cccc2Oc2nc(N3CCNCC3)c3c(n2)N(C(=O)c2c(Cl)c(F)cc4[nH]ccc24)CCC3)C1.
What is the InChIKey of (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone?
The InChIKey is NEZYOIQPXOMNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-37-13-8-19-18(17-37)4-2-6-24(19)41-30-35-27(38-14-10-33-11-15-38)21-5-3-12-39(28(21)36-30)29(40)25-20-7-9-34-23(20)16-22(32)26(25)31/h2,4,6-7,9,16,33-34H,3,5,8,10-15,17H2,1H3.
What are the key properties of (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone?
(5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone has a molecular weight of 576.08 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-fluoro-1H-indol-4-yl)-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-piperazin-1-yl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]methanone is sourced from PubChem (CID 175897071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).