5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H23ClN6 — CID 87309924

IUPAC5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCNCC1c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C23H23ClN6/c1-29-10-9-26-12-20(29)16-3-2-4-18(11-16)30-13-19(15-5-7-17(24)8-6-15)21-22(25)27-14-28-23(21)30/h2-8,11,13-14,20,26H,9-10,12H2,1H3,(H2,25,27,28)
InChIKeyLFYWDMAVXSGAKF-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.90
Rot. Bonds3

About 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 87309924) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID87309924
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCNCC1c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C23H23ClN6/c1-29-10-9-26-12-20(29)16-3-2-4-18(11-16)30-13-19(15-5-7-17(24)8-6-15)21-22(25)27-14-28-23(21)30/h2-8,11,13-14,20,26H,9-10,12H2,1H3,(H2,25,27,28)
InChIKeyLFYWDMAVXSGAKF-UHFFFAOYSA-N
XLogP3.90
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 87309924) is 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCNCC1c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LFYWDMAVXSGAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c1-29-10-9-26-12-20(29)16-3-2-4-18(11-16)30-13-19(15-5-7-17(24)8-6-15)21-22(25)27-14-28-23(21)30/h2-8,11,13-14,20,26H,9-10,12H2,1H3,(H2,25,27,28).
What are the key properties of 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-7-[3-(1-methylpiperazin-2-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 87309924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).