tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate

C35H34N8O2S2 — CID 68558833

IUPACtert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate
SMILESCc1cccc(Nc2nccc(-c3ccc(N(Nc4cccc(C)c4-c4nccc(-c5ccc(N)s5)n4)C(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C35H34N8O2S2/c1-21-8-6-10-23(20-21)39-33-38-19-17-25(41-33)28-13-15-30(47-28)43(34(44)45-35(3,4)5)42-26-11-7-9-22(2)31(26)32-37-18-16-24(40-32)27-12-14-29(36)46-27/h6-20,42H,36H2,1-5H3,(H,38,39,41)
InChIKeyROLLKSMKIIPPHS-UHFFFAOYSA-N
MW662.85 g/mol
LogP9.10
Rot. Bonds8

About tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate

tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate (PubChem CID 68558833) has the molecular formula C35H34N8O2S2 and a molecular weight of 662.85 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate
PubChem CID68558833
Molecular FormulaC35H34N8O2S2
Molecular Weight662.85 g/mol
Exact Mass662.22
IUPAC Nametert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate
SMILESCc1cccc(Nc2nccc(-c3ccc(N(Nc4cccc(C)c4-c4nccc(-c5ccc(N)s5)n4)C(=O)OC(C)(C)C)s3)n2)c1
InChIInChI=1S/C35H34N8O2S2/c1-21-8-6-10-23(20-21)39-33-38-19-17-25(41-33)28-13-15-30(47-28)43(34(44)45-35(3,4)5)42-26-11-7-9-22(2)31(26)32-37-18-16-24(40-32)27-12-14-29(36)46-27/h6-20,42H,36H2,1-5H3,(H,38,39,41)
InChIKeyROLLKSMKIIPPHS-UHFFFAOYSA-N
XLogP9.10
TPSA131.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 59468418
tert-butyl N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]-N-(2-oxopropyl)carbamate
CID 59468431
4-[2-(3-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 170970812
N-(3-methylphenyl)-4-[5-(2-thiophen-2-ylethyl)thiophen-2-yl]pyrimidin-2-amine
CID 123510156
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 54765908
tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
CID 42625815
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
tert-butyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 59837981
3-[[4-[2-(2,4-dimethylanilino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenol
CID 87954428
sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide
CID 23720657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate (CID 68558833) is tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate is Cc1cccc(Nc2nccc(-c3ccc(N(Nc4cccc(C)c4-c4nccc(-c5ccc(N)s5)n4)C(=O)OC(C)(C)C)s3)n2)c1.
What is the InChIKey of tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate?
The InChIKey is ROLLKSMKIIPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O2S2/c1-21-8-6-10-23(20-21)39-33-38-19-17-25(41-33)28-13-15-30(47-28)43(34(44)45-35(3,4)5)42-26-11-7-9-22(2)31(26)32-37-18-16-24(40-32)27-12-14-29(36)46-27/h6-20,42H,36H2,1-5H3,(H,38,39,41).
What are the key properties of tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate?
tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate has a molecular weight of 662.85 g/mol, XLogP of 9.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-aminothiophen-2-yl)pyrimidin-2-yl]-3-methylanilino]-N-[5-[2-(3-methylanilino)pyrimidin-4-yl]thiophen-2-yl]carbamate is sourced from PubChem (CID 68558833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).