[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone

C46H47FN10O4 — CID 67385998

IUPAC[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(c5cccnc5)CC4)cc3F)cn2)cc1
InChIInChI=1S/C46H47FN10O4/c1-59-37-10-5-32(6-11-37)30-56(31-33-7-12-38(60-2)13-8-33)45-49-27-35(28-50-45)42-39-15-17-57(43(39)52-46(51-42)55-22-24-61-25-23-55)41-14-9-34(26-40(41)47)44(58)54-20-18-53(19-21-54)36-4-3-16-48-29-36/h3-14,16,26-29H,15,17-25,30-31H2,1-2H3
InChIKeyZKZHDWMBBOKMEU-UHFFFAOYSA-N
MW822.95 g/mol
LogP6.18
Rot. Bonds12

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

[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 67385998) has the molecular formula C46H47FN10O4 and a molecular weight of 822.95 g/mol. Its IUPAC name is [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID67385998
Molecular FormulaC46H47FN10O4
Molecular Weight822.95 g/mol
Exact Mass822.38
IUPAC Name[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(c5cccnc5)CC4)cc3F)cn2)cc1
InChIInChI=1S/C46H47FN10O4/c1-59-37-10-5-32(6-11-37)30-56(31-33-7-12-38(60-2)13-8-33)45-49-27-35(28-50-45)42-39-15-17-57(43(39)52-46(51-42)55-22-24-61-25-23-55)41-14-9-34(26-40(41)47)44(58)54-20-18-53(19-21-54)36-4-3-16-48-29-36/h3-14,16,26-29H,15,17-25,30-31H2,1-2H3
InChIKeyZKZHDWMBBOKMEU-UHFFFAOYSA-N
XLogP6.18
TPSA125.41 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone (CID 67385998) is [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(c5cccnc5)CC4)cc3F)cn2)cc1.
What is the InChIKey of [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is ZKZHDWMBBOKMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN10O4/c1-59-37-10-5-32(6-11-37)30-56(31-33-7-12-38(60-2)13-8-33)45-49-27-35(28-50-45)42-39-15-17-57(43(39)52-46(51-42)55-22-24-61-25-23-55)41-14-9-34(26-40(41)47)44(58)54-20-18-53(19-21-54)36-4-3-16-48-29-36/h3-14,16,26-29H,15,17-25,30-31H2,1-2H3.
What are the key properties of [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone?
[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 822.95 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).