[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone

C20H22ClN5O3 — CID 162111192

IUPAC[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Cc2ccc(C(=O)N3CCOCC3)cc2OC)nc2c(Cl)c[nH]c12
InChIInChI=1S/C20H22ClN5O3/c1-22-19-18-17(14(21)11-23-18)24-16(25-19)10-12-3-4-13(9-15(12)28-2)20(27)26-5-7-29-8-6-26/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,22,24,25)
InChIKeyZGEDXLORNNABNJ-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.72
Rot. Bonds5

About [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 162111192) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID162111192
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Cc2ccc(C(=O)N3CCOCC3)cc2OC)nc2c(Cl)c[nH]c12
InChIInChI=1S/C20H22ClN5O3/c1-22-19-18-17(14(21)11-23-18)24-16(25-19)10-12-3-4-13(9-15(12)28-2)20(27)26-5-7-29-8-6-26/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,22,24,25)
InChIKeyZGEDXLORNNABNJ-UHFFFAOYSA-N
XLogP2.72
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 148890116
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 160761259
[4-[[4-[[(2S)-butan-2-yl]amino]-5-chloro-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 159261413
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
2-[[2-methoxy-4-(morpholine-4-carbonyl)phenyl]methyl]-4-propan-2-yloxy-7H-cyclopenta[d]pyrimidine-5-carbonitrile
CID 158847229
[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 54754710
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[4-[3-chloro-4-(cyclopropylamino)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 146568063
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 43001761
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
(4-butan-2-yl-3-methoxyphenyl)-morpholin-4-ylmethanone
CID 153363407
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233

Frequently Asked Questions

What is the IUPAC name of [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 162111192) is [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone is CNc1nc(Cc2ccc(C(=O)N3CCOCC3)cc2OC)nc2c(Cl)c[nH]c12.
What is the InChIKey of [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is ZGEDXLORNNABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-22-19-18-17(14(21)11-23-18)24-16(25-19)10-12-3-4-13(9-15(12)28-2)20(27)26-5-7-29-8-6-26/h3-4,9,11,23H,5-8,10H2,1-2H3,(H,22,24,25).
What are the key properties of [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 415.88 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-chloro-4-(methylamino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 162111192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).