4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole

C22H12ClN5 — CID 118388690

IUPAC4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
SMILESClc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C22H12ClN5/c23-20-19-15(12-4-3-5-12)10-24-11-17(19)27-21(28-20)14-8-9-25-22-18(14)13-6-1-2-7-16(13)26-22/h1-11H,(H,25,26)
InChIKeyKNAVFCTZSILKAQ-UHFFFAOYSA-N
MW381.83 g/mol
LogP5.33
Rot. Bonds2

About 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole

4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole (PubChem CID 118388690) has the molecular formula C22H12ClN5 and a molecular weight of 381.83 g/mol. Its IUPAC name is 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
PubChem CID118388690
Molecular FormulaC22H12ClN5
Molecular Weight381.83 g/mol
Exact Mass381.08
IUPAC Name4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
SMILESClc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12
InChIInChI=1S/C22H12ClN5/c23-20-19-15(12-4-3-5-12)10-24-11-17(19)27-21(28-20)14-8-9-25-22-18(14)13-6-1-2-7-16(13)26-22/h1-11H,(H,25,26)
InChIKeyKNAVFCTZSILKAQ-UHFFFAOYSA-N
XLogP5.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-[[5-(cyclobutadienyl)-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-3-methylpiperidin-3-ol
CID 118388727
4-(3-chloro-4-pyridinyl)-9H-pyrido[2,3-b]indole
CID 118934591
4-(5-cyclobutyl-4-methoxypyrido[3,4-d]pyrimidin-2-yl)-9H-pyrido[2,3-b]indole
CID 118388227
4-[4-piperidin-1-yl-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 161016779
N-piperidin-4-yl-2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388816
N-[(1S,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 139473906
4-[5-cyclobutyl-4-(1-oxidopiperazin-1-ium-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 144884987
5-cyclobutyl-N-[(3R,4R)-3-methylpiperidin-4-yl]-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388134
(3R)-1-[5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118388589
2-amino-4-[methyl-[2-(9H-pyrido[2,3-b]indol-4-yl)-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
CID 118388826
4-[4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-cyclobutylpyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole
CID 118410193
N-(3-azabicyclo[4.1.0]heptan-6-yl)-5-cyclobutyl-2-(9H-pyrido[2,3-b]indol-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 118388100

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole (CID 118388690) is 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole is Clc1nc(-c2ccnc3[nH]c4ccccc4c23)nc2cncc(C3=CC=C3)c12.
What is the InChIKey of 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
The InChIKey is KNAVFCTZSILKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5/c23-20-19-15(12-4-3-5-12)10-24-11-17(19)27-21(28-20)14-8-9-25-22-18(14)13-6-1-2-7-16(13)26-22/h1-11H,(H,25,26).
What are the key properties of 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole?
4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole has a molecular weight of 381.83 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(cyclobutadienyl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 118388690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).