methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate

C17H17ClN6O2S — CID 58169237

IUPACmethyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C17H17ClN6O2S/c1-26-17(25)20-7-10-4-5-13(27-10)16-19-8-11(18)15(22-16)21-14-6-12(23-24-14)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyCZSDHNVLFQOIGB-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.06
Rot. Bonds6

About methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate

methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate (PubChem CID 58169237) has the molecular formula C17H17ClN6O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
PubChem CID58169237
Molecular FormulaC17H17ClN6O2S
Molecular Weight404.88 g/mol
Exact Mass404.08
IUPAC Namemethyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate
SMILESCOC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C17H17ClN6O2S/c1-26-17(25)20-7-10-4-5-13(27-10)16-19-8-11(18)15(22-16)21-14-6-12(23-24-14)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H,20,25)(H2,19,21,22,23,24)
InChIKeyCZSDHNVLFQOIGB-UHFFFAOYSA-N
XLogP4.06
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate (CID 58169237) is methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate is COC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
The InChIKey is CZSDHNVLFQOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S/c1-26-17(25)20-7-10-4-5-13(27-10)16-19-8-11(18)15(22-16)21-14-6-12(23-24-14)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H,20,25)(H2,19,21,22,23,24).
What are the key properties of methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate?
methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate has a molecular weight of 404.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 58169237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).