N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

C22H23N7 — CID 23646631

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cccnc5)c4n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-18(5-7-19)25-22-24-15-17-8-10-29(21(17)26-22)20-3-2-9-23-16-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
InChIKeyLIVPFCSSZNEUQL-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.31
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23646631) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23646631
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cccnc5)c4n3)cc2)CC1
InChIInChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-18(5-7-19)25-22-24-15-17-8-10-29(21(17)26-22)20-3-2-9-23-16-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)
InChIKeyLIVPFCSSZNEUQL-UHFFFAOYSA-N
XLogP3.31
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 23646631) is N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccn(-c5cccnc5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LIVPFCSSZNEUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-27-11-13-28(14-12-27)19-6-4-18(5-7-19)25-22-24-15-17-8-10-29(21(17)26-22)20-3-2-9-23-16-20/h2-10,15-16H,11-14H2,1H3,(H,24,25,26).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 385.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23646631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).