1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol

C16H16N4OS — CID 138988664

IUPAC1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol
SMILESOC(CNc1ncnc2cnccc12)(c1cccs1)C1CC1
InChIInChI=1S/C16H16N4OS/c21-16(11-3-4-11,14-2-1-7-22-14)9-18-15-12-5-6-17-8-13(12)19-10-20-15/h1-2,5-8,10-11,21H,3-4,9H2,(H,18,19,20)
InChIKeyYCARIJGXTDBMKV-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.80
Rot. Bonds5

About 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol

1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol (PubChem CID 138988664) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol
PubChem CID138988664
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol
SMILESOC(CNc1ncnc2cnccc12)(c1cccs1)C1CC1
InChIInChI=1S/C16H16N4OS/c21-16(11-3-4-11,14-2-1-7-22-14)9-18-15-12-5-6-17-8-13(12)19-10-20-15/h1-2,5-8,10-11,21H,3-4,9H2,(H,18,19,20)
InChIKeyYCARIJGXTDBMKV-UHFFFAOYSA-N
XLogP2.80
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol?
The IUPAC name of 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol (CID 138988664) is 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol.
What is the SMILES notation for 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol?
The canonical SMILES for 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol is OC(CNc1ncnc2cnccc12)(c1cccs1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol?
The InChIKey is YCARIJGXTDBMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-16(11-3-4-11,14-2-1-7-22-14)9-18-15-12-5-6-17-8-13(12)19-10-20-15/h1-2,5-8,10-11,21H,3-4,9H2,(H,18,19,20).
What are the key properties of 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol?
1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol has a molecular weight of 312.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(pyrido[3,4-d]pyrimidin-4-ylamino)-1-thiophen-2-ylethanol is sourced from PubChem (CID 138988664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).