2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C26H30Cl3N7O — CID 169145721

IUPAC2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=C(Cl)C1=NCCCN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7H,5,8-14,30H2,1-3H3/t26-/m0/s1
InChIKeyFBACDJSOPRKCHS-SANMLTNESA-N
MW562.93 g/mol
LogP3.76
Rot. Bonds3

About 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 169145721) has the molecular formula C26H30Cl3N7O and a molecular weight of 562.93 g/mol. Its IUPAC name is 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID169145721
Molecular FormulaC26H30Cl3N7O
Molecular Weight562.93 g/mol
Exact Mass561.16
IUPAC Name2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C(N)=C(Cl)C1=NCCCN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7H,5,8-14,30H2,1-3H3/t26-/m0/s1
InChIKeyFBACDJSOPRKCHS-SANMLTNESA-N
XLogP3.76
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[7-[(E)-1-(2-chloro-6-methylphenyl)but-1-enyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 146531098
1-[4-(4-Chloro-2'-methoxy-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 170367028
1-[4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 156843471
2-amino-3-chloro-3-[1-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 169145833
2-amino-3-chloro-3-[1-[(3S)-7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176703618
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704220
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-3-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704254
2-amino-3-chloro-3-[1-[(3S)-4-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704301
8-chloro-4-(4-methylpiperazin-1-yl)-5H-indeno[1,2-d]pyrimidin-2-amine
CID 24948747
(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
(3S)-4'-(azepan-1-yl)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 169145405
(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 169145720

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 169145721) is 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(N)=C(Cl)C1=NCCCN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)C1.
What is the InChIKey of 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is FBACDJSOPRKCHS-SANMLTNESA-N. The full InChI is InChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7H,5,8-14,30H2,1-3H3/t26-/m0/s1.
What are the key properties of 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 562.93 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-3-[1-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 169145721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).