6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C28H33Cl2N7O4 — CID 90201037

IUPAC6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(O[C@](C)(O)CO)c3n2)cc1CNCCN1CCCC1
InChIInChI=1S/C28H33Cl2N7O4/c1-28(40,17-38)41-37-25-18(12-21(26(37)39)24-22(29)6-5-7-23(24)30)14-32-27(34-25)33-19-13-20(35(2)16-19)15-31-8-11-36-9-3-4-10-36/h5-7,12-14,16,31,38,40H,3-4,8-11,15,17H2,1-2H3,(H,32,33,34)/t28-/m0/s1
InChIKeyMXWUTLXLUVQRFE-NDEPHWFRSA-N
MW602.52 g/mol
LogP3.16
Rot. Bonds11

About 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90201037) has the molecular formula C28H33Cl2N7O4 and a molecular weight of 602.52 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90201037
Molecular FormulaC28H33Cl2N7O4
Molecular Weight602.52 g/mol
Exact Mass601.20
IUPAC Name6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(O[C@](C)(O)CO)c3n2)cc1CNCCN1CCCC1
InChIInChI=1S/C28H33Cl2N7O4/c1-28(40,17-38)41-37-25-18(12-21(26(37)39)24-22(29)6-5-7-23(24)30)14-32-27(34-25)33-19-13-20(35(2)16-19)15-31-8-11-36-9-3-4-10-36/h5-7,12-14,16,31,38,40H,3-4,8-11,15,17H2,1-2H3,(H,32,33,34)/t28-/m0/s1
InChIKeyMXWUTLXLUVQRFE-NDEPHWFRSA-N
XLogP3.16
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 90201037) is 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one is Cn1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(O[C@](C)(O)CO)c3n2)cc1CNCCN1CCCC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MXWUTLXLUVQRFE-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33Cl2N7O4/c1-28(40,17-38)41-37-25-18(12-21(26(37)39)24-22(29)6-5-7-23(24)30)14-32-27(34-25)33-19-13-20(35(2)16-19)15-31-8-11-36-9-3-4-10-36/h5-7,12-14,16,31,38,40H,3-4,8-11,15,17H2,1-2H3,(H,32,33,34)/t28-/m0/s1.
What are the key properties of 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 602.52 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-[(2S)-1,2-dihydroxypropan-2-yl]oxy-2-[[1-methyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]pyrrol-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90201037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).