6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H27ClN6 — CID 129062444

IUPAC6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4cccc(Cl)c4)cc23)C1
InChIInChI=1S/C25H27ClN6/c1-18(6-5-12-31(2)3)32-13-11-22(16-32)30-25-23-15-21(29-24(23)27-17-28-25)10-9-19-7-4-8-20(26)14-19/h4-8,14-15,17,22H,1,11-13,16H2,2-3H3,(H2,27,28,29,30)/b6-5+/t22-/m1/s1
InChIKeyQJWJQJFYDLGSGD-IOUFHMPJSA-N
MW446.99 g/mol
LogP4.13
Rot. Bonds6

About 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 129062444) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID129062444
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC Name6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4cccc(Cl)c4)cc23)C1
InChIInChI=1S/C25H27ClN6/c1-18(6-5-12-31(2)3)32-13-11-22(16-32)30-25-23-15-21(29-24(23)27-17-28-25)10-9-19-7-4-8-20(26)14-19/h4-8,14-15,17,22H,1,11-13,16H2,2-3H3,(H2,27,28,29,30)/b6-5+/t22-/m1/s1
InChIKeyQJWJQJFYDLGSGD-IOUFHMPJSA-N
XLogP4.13
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 129062444) is 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4cccc(Cl)c4)cc23)C1.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QJWJQJFYDLGSGD-IOUFHMPJSA-N. The full InChI is InChI=1S/C25H27ClN6/c1-18(6-5-12-31(2)3)32-13-11-22(16-32)30-25-23-15-21(29-24(23)27-17-28-25)10-9-19-7-4-8-20(26)14-19/h4-8,14-15,17,22H,1,11-13,16H2,2-3H3,(H2,27,28,29,30)/b6-5+/t22-/m1/s1.
What are the key properties of 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 446.99 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 129062444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).