[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C42H48N10O5 — CID 67385430

IUPAC[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(CCO)CC4)nc3)cn2)cc1
InChIInChI=1S/C42H48N10O5/c1-55-34-8-3-30(4-9-34)28-51(29-31-5-10-35(56-2)11-6-31)41-44-25-32(26-45-41)38-36-13-14-52(39(36)47-42(46-38)50-20-23-57-24-21-50)33-7-12-37(43-27-33)40(54)49-17-15-48(16-18-49)19-22-53/h3-12,25-27,53H,13-24,28-29H2,1-2H3
InChIKeyNLJILTAFIYKYED-UHFFFAOYSA-N
MW772.91 g/mol
LogP3.83
Rot. Bonds13

About [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 67385430) has the molecular formula C42H48N10O5 and a molecular weight of 772.91 g/mol. Its IUPAC name is [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID67385430
Molecular FormulaC42H48N10O5
Molecular Weight772.91 g/mol
Exact Mass772.38
IUPAC Name[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(CCO)CC4)nc3)cn2)cc1
InChIInChI=1S/C42H48N10O5/c1-55-34-8-3-30(4-9-34)28-51(29-31-5-10-35(56-2)11-6-31)41-44-25-32(26-45-41)38-36-13-14-52(39(36)47-42(46-38)50-20-23-57-24-21-50)33-7-12-37(43-27-33)40(54)49-17-15-48(16-18-49)19-22-53/h3-12,25-27,53H,13-24,28-29H2,1-2H3
InChIKeyNLJILTAFIYKYED-UHFFFAOYSA-N
XLogP3.83
TPSA145.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 67385430) is [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(CCO)CC4)nc3)cn2)cc1.
What is the InChIKey of [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is NLJILTAFIYKYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O5/c1-55-34-8-3-30(4-9-34)28-51(29-31-5-10-35(56-2)11-6-31)41-44-25-32(26-45-41)38-36-13-14-52(39(36)47-42(46-38)50-20-23-57-24-21-50)33-7-12-37(43-27-33)40(54)49-17-15-48(16-18-49)19-22-53/h3-12,25-27,53H,13-24,28-29H2,1-2H3.
What are the key properties of [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 772.91 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67385430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).