(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C30H31FN6O2 — CID 74221571

IUPAC(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H31FN6O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34)/b8-5+/t22-/m1/s1
InChIKeyPTUDWPOMGVQINW-QNBZTBGESA-N
MW526.62 g/mol
LogP5.04
Rot. Bonds8

About (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 74221571) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
PubChem CID74221571
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
InChIInChI=1S/C30H31FN6O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34)/b8-5+/t22-/m1/s1
InChIKeyPTUDWPOMGVQINW-QNBZTBGESA-N
XLogP5.04
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 74221571) is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
The InChIKey is PTUDWPOMGVQINW-QNBZTBGESA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34)/b8-5+/t22-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 526.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 74221571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).