(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C19H15N5O3S — CID 91443647

IUPAC(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2nc(NCc3cccnc3)nc3ccsc23)C=CC=C1
InChIInChI=1S/C19H15N5O3S/c20-17(26)19(6-1-2-7-19)27-16(25)14-15-13(5-9-28-15)23-18(24-14)22-11-12-4-3-8-21-10-12/h1-10H,11H2,(H2,20,26)(H,22,23,24)
InChIKeyHSIPOZDYKWEACY-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.21
Rot. Bonds6

About (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 91443647) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
PubChem CID91443647
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
SMILESNC(=O)C1(OC(=O)c2nc(NCc3cccnc3)nc3ccsc23)C=CC=C1
InChIInChI=1S/C19H15N5O3S/c20-17(26)19(6-1-2-7-19)27-16(25)14-15-13(5-9-28-15)23-18(24-14)22-11-12-4-3-8-21-10-12/h1-10H,11H2,(H2,20,26)(H,22,23,24)
InChIKeyHSIPOZDYKWEACY-UHFFFAOYSA-N
XLogP2.21
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(3S)-1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 150772474
[2-[(2-Methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137538633
(3-Methoxyazetidin-1-yl)-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137538664
N-cyclopropyl-2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 137538981
2-[(2-methoxy-1-pyridin-3-ylethyl)amino]-N-(oxetan-3-yl)thieno[3,2-d]pyrimidine-4-carboxamide
CID 137539205
[2-[(5-Methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539261
Azetidin-1-yl-[2-[(5-methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137539267
Azetidin-1-yl-[2-[(2-methoxy-1-pyridin-3-ylethyl)amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137539317
[2-[(5-Methoxy-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]-(3-methylazetidin-1-yl)methanone
CID 137539658
azetidin-1-yl-[2-[[(1S)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 137539674
N-[(2R)-2-hydroxypropyl]-2-[[(1S)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 142540089
N-[(2S)-2-hydroxypropyl]-2-[[(1S)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 153637856

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The IUPAC name of (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 91443647) is (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.
What is the SMILES notation for (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The canonical SMILES for (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is NC(=O)C1(OC(=O)c2nc(NCc3cccnc3)nc3ccsc23)C=CC=C1.
What is the InChIKey of (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
The InChIKey is HSIPOZDYKWEACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c20-17(26)19(6-1-2-7-19)27-16(25)14-15-13(5-9-28-15)23-18(24-14)22-11-12-4-3-8-21-10-12/h1-10H,11H2,(H2,20,26)(H,22,23,24).
What are the key properties of (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?
(1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopenta-2,4-dien-1-yl) 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 91443647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).