5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

C24H33FN6 — CID 143087740

IUPAC5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCN(CCC)C1CCC(n2cc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H33FN6/c1-3-11-30(12-4-2)17-6-8-18(9-7-17)31-14-19(16-5-10-21(26)20(25)13-16)22-23(27)28-15-29-24(22)31/h5,10,13-15,17-18H,3-4,6-9,11-12,26H2,1-2H3,(H2,27,28,29)
InChIKeyGWCBQKSYPMFQNB-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.01
Rot. Bonds7

About 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 143087740) has the molecular formula C24H33FN6 and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID143087740
Molecular FormulaC24H33FN6
Molecular Weight424.57 g/mol
Exact Mass424.28
IUPAC Name5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCN(CCC)C1CCC(n2cc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H33FN6/c1-3-11-30(12-4-2)17-6-8-18(9-7-17)31-14-19(16-5-10-21(26)20(25)13-16)22-23(27)28-15-29-24(22)31/h5,10,13-15,17-18H,3-4,6-9,11-12,26H2,1-2H3,(H2,27,28,29)
InChIKeyGWCBQKSYPMFQNB-UHFFFAOYSA-N
XLogP5.01
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 143087740) is 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCCN(CCC)C1CCC(n2cc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GWCBQKSYPMFQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6/c1-3-11-30(12-4-2)17-6-8-18(9-7-17)31-14-19(16-5-10-21(26)20(25)13-16)22-23(27)28-15-29-24(22)31/h5,10,13-15,17-18H,3-4,6-9,11-12,26H2,1-2H3,(H2,27,28,29).
What are the key properties of 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 424.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 143087740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).