tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate

C29H38FN7O3 — CID 90051751

IUPACtert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1CNc1cccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38FN7O3/c1-7-14-31-25-20(18-33-27(36-25)35-23-12-8-10-21(30)15-23)17-32-22-11-9-13-24(16-22)34-26(38)19(2)37(6)28(39)40-29(3,4)5/h8-13,15-16,18-19,32H,7,14,17H2,1-6H3,(H,34,38)(H2,31,33,35,36)/t19-/m0/s1
InChIKeySCKBYAFLARULLJ-IBGZPJMESA-N
MW551.67 g/mol
LogP5.99
Rot. Bonds11

About tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90051751) has the molecular formula C29H38FN7O3 and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID90051751
Molecular FormulaC29H38FN7O3
Molecular Weight551.67 g/mol
Exact Mass551.30
IUPAC Nametert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1CNc1cccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38FN7O3/c1-7-14-31-25-20(18-33-27(36-25)35-23-12-8-10-21(30)15-23)17-32-22-11-9-13-24(16-22)34-26(38)19(2)37(6)28(39)40-29(3,4)5/h8-13,15-16,18-19,32H,7,14,17H2,1-6H3,(H,34,38)(H2,31,33,35,36)/t19-/m0/s1
InChIKeySCKBYAFLARULLJ-IBGZPJMESA-N
XLogP5.99
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate
CID 90052585
tert-butyl N-[(2S)-1-[[5-[2-[(5-fluoro-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]-3,3-dimethylpent-4-ynyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90053465
tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90052233
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
tert-butyl N-[(2S)-1-(3-hydroxyanilino)-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051746
tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
CID 90052764
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90051751) is tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCNc1nc(Nc2cccc(F)c2)ncc1CNc1cccc(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is SCKBYAFLARULLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38FN7O3/c1-7-14-31-25-20(18-33-27(36-25)35-23-12-8-10-21(30)15-23)17-32-22-11-9-13-24(16-22)34-26(38)19(2)37(6)28(39)40-29(3,4)5/h8-13,15-16,18-19,32H,7,14,17H2,1-6H3,(H,34,38)(H2,31,33,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 551.67 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90051751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).