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

C19H21ClN6O2S — CID 50943953

IUPACtert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H21ClN6O2S/c1-19(2,3)28-18(27)23-15-7-6-13(29-15)17-21-9-11(20)16(24-17)22-14-8-12(25-26-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,23,27)(H2,21,22,24,25,26)
InChIKeyKIDJILPWYNLWDV-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.55
Rot. Bonds5

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

tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate (PubChem CID 50943953) has the molecular formula C19H21ClN6O2S and a molecular weight of 432.94 g/mol. Its IUPAC name is tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate
PubChem CID50943953
Molecular FormulaC19H21ClN6O2S
Molecular Weight432.94 g/mol
Exact Mass432.11
IUPAC Nametert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H21ClN6O2S/c1-19(2,3)28-18(27)23-15-7-6-13(29-15)17-21-9-11(20)16(24-17)22-14-8-12(25-26-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,23,27)(H2,21,22,24,25,26)
InChIKeyKIDJILPWYNLWDV-UHFFFAOYSA-N
XLogP5.55
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate (CID 50943953) is tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate?
The InChIKey is KIDJILPWYNLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2S/c1-19(2,3)28-18(27)23-15-7-6-13(29-15)17-21-9-11(20)16(24-17)22-14-8-12(25-26-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,23,27)(H2,21,22,24,25,26).
What are the key properties of tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate?
tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate has a molecular weight of 432.94 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]carbamate is sourced from PubChem (CID 50943953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).