(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]

C22H27ClN4 — CID 169145349

IUPAC(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]
SMILESCc1nc2c(c(N3CCCCCC3)n1)CN[C@@]1(CCc3c(Cl)cccc31)C2
InChIInChI=1S/C22H27ClN4/c1-15-25-20-13-22(10-9-16-18(22)7-6-8-19(16)23)24-14-17(20)21(26-15)27-11-4-2-3-5-12-27/h6-8,24H,2-5,9-14H2,1H3/t22-/m0/s1
InChIKeyOXVCYYYBYMUATD-QFIPXVFZSA-N
MW382.94 g/mol
LogP4.31
Rot. Bonds1

About (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]

(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] (PubChem CID 169145349) has the molecular formula C22H27ClN4 and a molecular weight of 382.94 g/mol. Its IUPAC name is (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine].

Molecular Properties

Compound Name(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]
PubChem CID169145349
Molecular FormulaC22H27ClN4
Molecular Weight382.94 g/mol
Exact Mass382.19
IUPAC Name(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]
SMILESCc1nc2c(c(N3CCCCCC3)n1)CN[C@@]1(CCc3c(Cl)cccc31)C2
InChIInChI=1S/C22H27ClN4/c1-15-25-20-13-22(10-9-16-18(22)7-6-8-19(16)23)24-14-17(20)21(26-15)27-11-4-2-3-5-12-27/h6-8,24H,2-5,9-14H2,1H3/t22-/m0/s1
InChIKeyOXVCYYYBYMUATD-QFIPXVFZSA-N
XLogP4.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] with MolForge

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Related Compounds

4-N-butyl-6-[(2,6-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 145979419
4-N-butyl-6-[(2,3-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 145989679
4-N-butyl-6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 145990321
8-Chloro-9H-indeno[2,1-d]pyrimidine-2,4-diamine
CID 485066
6-[(2-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 21825457
4-[3-(3-Chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 56757156
N-[2-(3-Chlorophenyl)ethyl]-1-(6-ethyl-2-methylpyrimidin-4-YL)piperidin-4-amine
CID 72878796
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 12991366
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 12991367
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 18613766
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 18613773
4-(5-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 18613796

Frequently Asked Questions

What is the IUPAC name of (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]?
The IUPAC name of (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] (CID 169145349) is (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine].
What is the SMILES notation for (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]?
The canonical SMILES for (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] is Cc1nc2c(c(N3CCCCCC3)n1)CN[C@@]1(CCc3c(Cl)cccc31)C2.
What is the InChIKey of (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]?
The InChIKey is OXVCYYYBYMUATD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27ClN4/c1-15-25-20-13-22(10-9-16-18(22)7-6-8-19(16)23)24-14-17(20)21(26-15)27-11-4-2-3-5-12-27/h6-8,24H,2-5,9-14H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]?
(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] has a molecular weight of 382.94 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine] is sourced from PubChem (CID 169145349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).