[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

C21H27BrN4O4 — CID 58539158

IUPAC[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(C)(C)O)CC2)ccc1Nc1ncc(Br)c(OC)n1
InChIInChI=1S/C21H27BrN4O4/c1-21(2,28)14-7-9-26(10-8-14)19(27)13-5-6-16(17(11-13)29-3)24-20-23-12-15(22)18(25-20)30-4/h5-6,11-12,14,28H,7-10H2,1-4H3,(H,23,24,25)
InChIKeyPPDPREYQQSIBID-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.62
Rot. Bonds6

About [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone

[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (PubChem CID 58539158) has the molecular formula C21H27BrN4O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
PubChem CID58539158
Molecular FormulaC21H27BrN4O4
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Name[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(C)(C)O)CC2)ccc1Nc1ncc(Br)c(OC)n1
InChIInChI=1S/C21H27BrN4O4/c1-21(2,28)14-7-9-26(10-8-14)19(27)13-5-6-16(17(11-13)29-3)24-20-23-12-15(22)18(25-20)30-4/h5-6,11-12,14,28H,7-10H2,1-4H3,(H,23,24,25)
InChIKeyPPDPREYQQSIBID-UHFFFAOYSA-N
XLogP3.62
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54596181
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
(4-amino-3-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 90103540
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-8,9-dimethyl-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 118684126

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone (CID 58539158) is [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(C(C)(C)O)CC2)ccc1Nc1ncc(Br)c(OC)n1.
What is the InChIKey of [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
The InChIKey is PPDPREYQQSIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4/c1-21(2,28)14-7-9-26(10-8-14)19(27)13-5-6-16(17(11-13)29-3)24-20-23-12-15(22)18(25-20)30-4/h5-6,11-12,14,28H,7-10H2,1-4H3,(H,23,24,25).
What are the key properties of [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone?
[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone has a molecular weight of 479.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58539158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).