N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C21H21FN6OS — CID 170982446

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCO[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4c(F)cccc4c3n2)C1
InChIInChI=1S/C21H21FN6OS/c1-29-12-7-8-28(10-12)21-24-17-13-3-2-4-14(22)18(13)30-19(17)20(25-21)23-16-9-15(26-27-16)11-5-6-11/h2-4,9,11-12H,5-8,10H2,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeySCMUNPZWLKNWPW-LBPRGKRZSA-N
MW424.51 g/mol
LogP4.55
Rot. Bonds5

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 170982446) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID170982446
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCO[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4c(F)cccc4c3n2)C1
InChIInChI=1S/C21H21FN6OS/c1-29-12-7-8-28(10-12)21-24-17-13-3-2-4-14(22)18(13)30-19(17)20(25-21)23-16-9-15(26-27-16)11-5-6-11/h2-4,9,11-12H,5-8,10H2,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKeySCMUNPZWLKNWPW-LBPRGKRZSA-N
XLogP4.55
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 170982453
[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanol
CID 170982302
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
CID 143606516
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 71213071
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methoxy-3H-pyrazolo[3,4-c]quinolin-4-amine
CID 71139819
N-[5-(4-methoxycyclohexyl)-1H-pyrazol-3-yl]-[1,3]thiazolo[5,4-c]pyridin-4-amine
CID 164879760
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 134816427
[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[1-(difluoromethyl)pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanol
CID 170982312
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(3R)-3-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine
CID 143752088
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[(1S)-2,2-dimethylcyclopropyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 170132228
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(1S,4S)-5-propyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 69082331

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 170982446) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is CO[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4c(F)cccc4c3n2)C1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is SCMUNPZWLKNWPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-29-12-7-8-28(10-12)21-24-17-13-3-2-4-14(22)18(13)30-19(17)20(25-21)23-16-9-15(26-27-16)11-5-6-11/h2-4,9,11-12H,5-8,10H2,1H3,(H2,23,24,25,26,27)/t12-/m0/s1.
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 424.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170982446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).