5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

C20H18FN7OS — CID 146418562

IUPAC5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCc3cccnc3)c2s1
InChIInChI=1S/C20H18FN7OS/c1-11(14-6-15(21)10-23-9-14)25-20-27-16(17-18(28-20)26-12(2)30-17)19(29)24-8-13-4-3-5-22-7-13/h3-7,9-11H,8H2,1-2H3,(H,24,29)(H,25,27,28)/t11-/m0/s1
InChIKeyCGADTOCQUATGDY-NSHDSACASA-N
MW423.48 g/mol
LogP3.43
Rot. Bonds6

About 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide

5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 146418562) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID146418562
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCc3cccnc3)c2s1
InChIInChI=1S/C20H18FN7OS/c1-11(14-6-15(21)10-23-9-14)25-20-27-16(17-18(28-20)26-12(2)30-17)19(29)24-8-13-4-3-5-22-7-13/h3-7,9-11H,8H2,1-2H3,(H,24,29)(H,25,27,28)/t11-/m0/s1
InChIKeyCGADTOCQUATGDY-NSHDSACASA-N
XLogP3.43
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide (CID 146418562) is 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)NCc3cccnc3)c2s1.
What is the InChIKey of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is CGADTOCQUATGDY-NSHDSACASA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-11(14-6-15(21)10-23-9-14)25-20-27-16(17-18(28-20)26-12(2)30-17)19(29)24-8-13-4-3-5-22-7-13/h3-7,9-11H,8H2,1-2H3,(H,24,29)(H,25,27,28)/t11-/m0/s1.
What are the key properties of 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide?
5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 146418562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).