2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

C22H20F3N7OS — CID 130303856

IUPAC2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)cs1
InChIInChI=1S/C22H20F3N7OS/c23-10-4-13-14(7-27-18(13)15(24)5-10)19-28-8-16(25)20(32-19)29-11-2-1-3-12(6-11)30-21(33)17-9-34-22(26)31-17/h4-5,7-9,11-12,27H,1-3,6H2,(H2,26,31)(H,30,33)(H,28,29,32)/t11-,12+/m0/s1
InChIKeyNLQCKCKLJWPVPT-NWDGAFQWSA-N
MW487.51 g/mol
LogP4.23
Rot. Bonds5

About 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide

2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 130303856) has the molecular formula C22H20F3N7OS and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID130303856
Molecular FormulaC22H20F3N7OS
Molecular Weight487.51 g/mol
Exact Mass487.14
IUPAC Name2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESNc1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)cs1
InChIInChI=1S/C22H20F3N7OS/c23-10-4-13-14(7-27-18(13)15(24)5-10)19-28-8-16(25)20(32-19)29-11-2-1-3-12(6-11)30-21(33)17-9-34-22(26)31-17/h4-5,7-9,11-12,27H,1-3,6H2,(H2,26,31)(H,30,33)(H,28,29,32)/t11-,12+/m0/s1
InChIKeyNLQCKCKLJWPVPT-NWDGAFQWSA-N
XLogP4.23
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide (CID 130303856) is 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is Nc1nc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)ncc3F)C2)cs1.
What is the InChIKey of 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NLQCKCKLJWPVPT-NWDGAFQWSA-N. The full InChI is InChI=1S/C22H20F3N7OS/c23-10-4-13-14(7-27-18(13)15(24)5-10)19-28-8-16(25)20(32-19)29-11-2-1-3-12(6-11)30-21(33)17-9-34-22(26)31-17/h4-5,7-9,11-12,27H,1-3,6H2,(H2,26,31)(H,30,33)(H,28,29,32)/t11-,12+/m0/s1.
What are the key properties of 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide?
2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 130303856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).