2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C33H34FN5O4 — CID 158513556

IUPAC2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(Nc3ccc(C(C)=O)cc3F)nc3c2CC(=O)N3C(C)C)cc1
InChIInChI=1S/C33H34FN5O4/c1-20(2)39-30(41)17-27-31(36-33(37-32(27)39)35-29-15-10-24(21(3)40)16-28(29)34)38(18-22-6-11-25(42-4)12-7-22)19-23-8-13-26(43-5)14-9-23/h6-16,20H,17-19H2,1-5H3,(H,35,36,37)
InChIKeyHLIVSDOWFUJYNH-UHFFFAOYSA-N
MW583.66 g/mol
LogP6.08
Rot. Bonds11

About 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158513556) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158513556
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(Nc3ccc(C(C)=O)cc3F)nc3c2CC(=O)N3C(C)C)cc1
InChIInChI=1S/C33H34FN5O4/c1-20(2)39-30(41)17-27-31(36-33(37-32(27)39)35-29-15-10-24(21(3)40)16-28(29)34)38(18-22-6-11-25(42-4)12-7-22)19-23-8-13-26(43-5)14-9-23/h6-16,20H,17-19H2,1-5H3,(H,35,36,37)
InChIKeyHLIVSDOWFUJYNH-UHFFFAOYSA-N
XLogP6.08
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158513556) is 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(Nc3ccc(C(C)=O)cc3F)nc3c2CC(=O)N3C(C)C)cc1.
What is the InChIKey of 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HLIVSDOWFUJYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-20(2)39-30(41)17-27-31(36-33(37-32(27)39)35-29-15-10-24(21(3)40)16-28(29)34)38(18-22-6-11-25(42-4)12-7-22)19-23-8-13-26(43-5)14-9-23/h6-16,20H,17-19H2,1-5H3,(H,35,36,37).
What are the key properties of 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 583.66 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluoroanilino)-4-[bis[(4-methoxyphenyl)methyl]amino]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).