(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C16H13Cl2N5O — CID 169197268

IUPAC(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C16H13Cl2N5O/c17-11-2-1-9-10-7-23(4-3-12(10)22-14(9)13(11)18)16(24)15-20-5-8(19)6-21-15/h1-2,5-6,22H,3-4,7,19H2
InChIKeyKPBYCQKTWKXQGH-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.05
Rot. Bonds1

About (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 169197268) has the molecular formula C16H13Cl2N5O and a molecular weight of 362.22 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID169197268
Molecular FormulaC16H13Cl2N5O
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIInChI=1S/C16H13Cl2N5O/c17-11-2-1-9-10-7-23(4-3-12(10)22-14(9)13(11)18)16(24)15-20-5-8(19)6-21-15/h1-2,5-6,22H,3-4,7,19H2
InChIKeyKPBYCQKTWKXQGH-UHFFFAOYSA-N
XLogP3.05
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393372
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10071745
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568
2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-N-pyridin-4-ylacetamide
CID 14390374
1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-indol-2-ylmethyl)-piperazin-2-one
CID 44383629
2-((R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-N-methylacetamide
CID 44440224
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
3-(1H-benzimidazol-2-yl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]propanamide
CID 44544265
4-Amino-N-(3,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142022
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982

Frequently Asked Questions

What is the IUPAC name of (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 169197268) is (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Nc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1.
What is the InChIKey of (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is KPBYCQKTWKXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O/c17-11-2-1-9-10-7-23(4-3-12(10)22-14(9)13(11)18)16(24)15-20-5-8(19)6-21-15/h1-2,5-6,22H,3-4,7,19H2.
What are the key properties of (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 362.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrimidin-2-yl)-(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 169197268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).