4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide

C26H31N7OS — CID 138554076

IUPAC4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NC2CC2)cs1
InChIInChI=1S/C26H31N7OS/c1-25(2,3)23-32-20(14-35-23)31-21-18(22(34)29-16-4-5-16)13-27-24(33-21)30-17-6-7-19-15(12-17)8-11-28-26(19)9-10-26/h6-7,12-14,16,28H,4-5,8-11H2,1-3H3,(H,29,34)(H2,27,30,31,33)
InChIKeyFKYXJNYQQRWNAK-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.74
Rot. Bonds6

About 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide

4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 138554076) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
PubChem CID138554076
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NC2CC2)cs1
InChIInChI=1S/C26H31N7OS/c1-25(2,3)23-32-20(14-35-23)31-21-18(22(34)29-16-4-5-16)13-27-24(33-21)30-17-6-7-19-15(12-17)8-11-28-26(19)9-10-26/h6-7,12-14,16,28H,4-5,8-11H2,1-3H3,(H,29,34)(H2,27,30,31,33)
InChIKeyFKYXJNYQQRWNAK-UHFFFAOYSA-N
XLogP4.74
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide (CID 138554076) is 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide is CC(C)(C)c1nc(Nc2nc(Nc3ccc4c(c3)CCNC43CC3)ncc2C(=O)NC2CC2)cs1.
What is the InChIKey of 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide?
The InChIKey is FKYXJNYQQRWNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-25(2,3)23-32-20(14-35-23)31-21-18(22(34)29-16-4-5-16)13-27-24(33-21)30-17-6-7-19-15(12-17)8-11-28-26(19)9-10-26/h6-7,12-14,16,28H,4-5,8-11H2,1-3H3,(H,29,34)(H2,27,30,31,33).
What are the key properties of 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide?
4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-1,3-thiazol-4-yl)amino]-N-cyclopropyl-2-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138554076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).