N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide

C20H22FN7O2S — CID 146418408

IUPACN-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3nc(C)sc23)C1
InChIInChI=1S/C20H22FN7O2S/c1-10(13-6-14(21)8-22-7-13)23-20-26-16(17-18(27-20)25-12(3)31-17)19(30)28-5-4-15(9-28)24-11(2)29/h6-8,10,15H,4-5,9H2,1-3H3,(H,24,29)(H,23,26,27)/t10?,15-/m0/s1
InChIKeyYYPGPENCEMLJHK-WRXSAAJRSA-N
MW443.51 g/mol
LogP2.45
Rot. Bonds5

About N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 146418408) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID146418408
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC NameN-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3nc(C)sc23)C1
InChIInChI=1S/C20H22FN7O2S/c1-10(13-6-14(21)8-22-7-13)23-20-26-16(17-18(27-20)25-12(3)31-17)19(30)28-5-4-15(9-28)24-11(2)29/h6-8,10,15H,4-5,9H2,1-3H3,(H,24,29)(H,23,26,27)/t10?,15-/m0/s1
InChIKeyYYPGPENCEMLJHK-WRXSAAJRSA-N
XLogP2.45
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide (CID 146418408) is N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2nc(NC(C)c3cncc(F)c3)nc3nc(C)sc23)C1.
What is the InChIKey of N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is YYPGPENCEMLJHK-WRXSAAJRSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-10(13-6-14(21)8-22-7-13)23-20-26-16(17-18(27-20)25-12(3)31-17)19(30)28-5-4-15(9-28)24-11(2)29/h6-8,10,15H,4-5,9H2,1-3H3,(H,24,29)(H,23,26,27)/t10?,15-/m0/s1.
What are the key properties of N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 443.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146418408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).