[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone

C16H21N7OS — CID 56870885

IUPAC[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone
SMILESNc1nnc(CCCNc2ncnc3c2CCN(C(=O)C2CC2)C3)s1
InChIInChI=1S/C16H21N7OS/c17-16-22-21-13(25-16)2-1-6-18-14-11-5-7-23(15(24)10-3-4-10)8-12(11)19-9-20-14/h9-10H,1-8H2,(H2,17,22)(H,18,19,20)
InChIKeyGQPNUGJUQHFMPR-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.25
Rot. Bonds6

About [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone

[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone (PubChem CID 56870885) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone
PubChem CID56870885
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone
SMILESNc1nnc(CCCNc2ncnc3c2CCN(C(=O)C2CC2)C3)s1
InChIInChI=1S/C16H21N7OS/c17-16-22-21-13(25-16)2-1-6-18-14-11-5-7-23(15(24)10-3-4-10)8-12(11)19-9-20-14/h9-10H,1-8H2,(H2,17,22)(H,18,19,20)
InChIKeyGQPNUGJUQHFMPR-UHFFFAOYSA-N
XLogP1.25
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone (CID 56870885) is [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone is Nc1nnc(CCCNc2ncnc3c2CCN(C(=O)C2CC2)C3)s1.
What is the InChIKey of [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone?
The InChIKey is GQPNUGJUQHFMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS/c17-16-22-21-13(25-16)2-1-6-18-14-11-5-7-23(15(24)10-3-4-10)8-12(11)19-9-20-14/h9-10H,1-8H2,(H2,17,22)(H,18,19,20).
What are the key properties of [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone?
[4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone has a molecular weight of 359.46 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-cyclopropylmethanone is sourced from PubChem (CID 56870885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).