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

C20H22ClN7O2S — CID 58169186

IUPACtert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H22ClN7O2S/c1-20(2,3)30-19(29)25-16(22)13-6-7-14(31-13)18-23-9-11(21)17(26-18)24-15-8-12(27-28-15)10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,22,25,29)(H2,23,24,26,27,28)
InChIKeyIPGSDTHAJPIWHK-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.84
Rot. Bonds5

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

tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate (PubChem CID 58169186) has the molecular formula C20H22ClN7O2S and a molecular weight of 459.96 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate
PubChem CID58169186
Molecular FormulaC20H22ClN7O2S
Molecular Weight459.96 g/mol
Exact Mass459.12
IUPAC Nametert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C20H22ClN7O2S/c1-20(2,3)30-19(29)25-16(22)13-6-7-14(31-13)18-23-9-11(21)17(26-18)24-15-8-12(27-28-15)10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,22,25,29)(H2,23,24,26,27,28)
InChIKeyIPGSDTHAJPIWHK-UHFFFAOYSA-N
XLogP4.84
TPSA131.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate (CID 58169186) is tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate?
The InChIKey is IPGSDTHAJPIWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2S/c1-20(2,3)30-19(29)25-16(22)13-6-7-14(31-13)18-23-9-11(21)17(26-18)24-15-8-12(27-28-15)10-4-5-10/h6-10H,4-5H2,1-3H3,(H2,22,25,29)(H2,23,24,26,27,28).
What are the key properties of tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate has a molecular weight of 459.96 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methylidene]carbamate is sourced from PubChem (CID 58169186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).