7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine

C29H34F2N6O — CID 89160524

IUPAC7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)=C/C(=C\C=C\[C@H]1CCCN1)Nc1ncc2ccn(-c3cc(F)c(CN4CCOCC4)c(F)c3)c2n1
InChIInChI=1S/C29H34F2N6O/c1-20(2)15-23(6-3-5-22-7-4-9-32-22)34-29-33-18-21-8-10-37(28(21)35-29)24-16-26(30)25(27(31)17-24)19-36-11-13-38-14-12-36/h3,5-6,8,10,15-18,22,32H,4,7,9,11-14,19H2,1-2H3,(H,33,34,35)/b5-3+,23-6+/t22-/m0/s1
InChIKeyCJOXYZJPLQFGAP-BHTSKGIASA-N
MW520.63 g/mol
LogP5.10
Rot. Bonds8

About 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine

7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 89160524) has the molecular formula C29H34F2N6O and a molecular weight of 520.63 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID89160524
Molecular FormulaC29H34F2N6O
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)=C/C(=C\C=C\[C@H]1CCCN1)Nc1ncc2ccn(-c3cc(F)c(CN4CCOCC4)c(F)c3)c2n1
InChIInChI=1S/C29H34F2N6O/c1-20(2)15-23(6-3-5-22-7-4-9-32-22)34-29-33-18-21-8-10-37(28(21)35-29)24-16-26(30)25(27(31)17-24)19-36-11-13-38-14-12-36/h3,5-6,8,10,15-18,22,32H,4,7,9,11-14,19H2,1-2H3,(H,33,34,35)/b5-3+,23-6+/t22-/m0/s1
InChIKeyCJOXYZJPLQFGAP-BHTSKGIASA-N
XLogP5.10
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 89160524) is 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)=C/C(=C\C=C\[C@H]1CCCN1)Nc1ncc2ccn(-c3cc(F)c(CN4CCOCC4)c(F)c3)c2n1.
What is the InChIKey of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CJOXYZJPLQFGAP-BHTSKGIASA-N. The full InChI is InChI=1S/C29H34F2N6O/c1-20(2)15-23(6-3-5-22-7-4-9-32-22)34-29-33-18-21-8-10-37(28(21)35-29)24-16-26(30)25(27(31)17-24)19-36-11-13-38-14-12-36/h3,5-6,8,10,15-18,22,32H,4,7,9,11-14,19H2,1-2H3,(H,33,34,35)/b5-3+,23-6+/t22-/m0/s1.
What are the key properties of 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 520.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[(1E,3E)-6-methyl-1-[(2R)-pyrrolidin-2-yl]hepta-1,3,5-trien-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 89160524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).