4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine

C16H14N6S — CID 86817522

IUPAC4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESNc1ccc2c(NCCc3nc4ccccc4s3)ncnc2n1
InChIInChI=1S/C16H14N6S/c17-13-6-5-10-15(19-9-20-16(10)22-13)18-8-7-14-21-11-3-1-2-4-12(11)23-14/h1-6,9H,7-8H2,(H3,17,18,19,20,22)
InChIKeySMKIUDMKQRDLCA-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.87
Rot. Bonds4

About 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine

4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine (PubChem CID 86817522) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
PubChem CID86817522
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
SMILESNc1ccc2c(NCCc3nc4ccccc4s3)ncnc2n1
InChIInChI=1S/C16H14N6S/c17-13-6-5-10-15(19-9-20-16(10)22-13)18-8-7-14-21-11-3-1-2-4-12(11)23-14/h1-6,9H,7-8H2,(H3,17,18,19,20,22)
InChIKeySMKIUDMKQRDLCA-UHFFFAOYSA-N
XLogP2.87
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-phenylsulfanylethyl)pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133407916
N-(1,3-benzothiazol-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 31618595
4-N-benzhydrylpyrido[2,3-d]pyrimidine-4,7-diamine
CID 133407341
4-N-[2-(triazol-1-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133449329
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133408154
4-N-[[2-(ethoxymethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133396106
4-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133409681
4-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133407874
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine (CID 86817522) is 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine is Nc1ccc2c(NCCc3nc4ccccc4s3)ncnc2n1.
What is the InChIKey of 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine?
The InChIKey is SMKIUDMKQRDLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-13-6-5-10-15(19-9-20-16(10)22-13)18-8-7-14-21-11-3-1-2-4-12(11)23-14/h1-6,9H,7-8H2,(H3,17,18,19,20,22).
What are the key properties of 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine?
4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine has a molecular weight of 322.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1,3-benzothiazol-2-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 86817522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).