N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine

C26H22N8 — CID 91271473

IUPACN-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine
SMILESc1cc(Cc2[nH]ccc2-n2cccc2Nn2cccn2)nc(-c2ccnc(-c3ccc[nH]3)c2)c1
InChIInChI=1S/C26H22N8/c1-5-20(31-21(6-1)19-9-13-28-23(17-19)22-7-2-11-27-22)18-24-25(10-14-29-24)33-15-3-8-26(33)32-34-16-4-12-30-34/h1-17,27,29,32H,18H2
InChIKeyXTMZSHHZIAFPAC-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.92
Rot. Bonds7

About N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine

N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine (PubChem CID 91271473) has the molecular formula C26H22N8 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine.

Molecular Properties

Compound NameN-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine
PubChem CID91271473
Molecular FormulaC26H22N8
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine
SMILESc1cc(Cc2[nH]ccc2-n2cccc2Nn2cccn2)nc(-c2ccnc(-c3ccc[nH]3)c2)c1
InChIInChI=1S/C26H22N8/c1-5-20(31-21(6-1)19-9-13-28-23(17-19)22-7-2-11-27-22)18-24-25(10-14-29-24)33-15-3-8-26(33)32-34-16-4-12-30-34/h1-17,27,29,32H,18H2
InChIKeyXTMZSHHZIAFPAC-UHFFFAOYSA-N
XLogP4.92
TPSA92.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine?
The IUPAC name of N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine (CID 91271473) is N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine.
What is the SMILES notation for N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine?
The canonical SMILES for N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine is c1cc(Cc2[nH]ccc2-n2cccc2Nn2cccn2)nc(-c2ccnc(-c3ccc[nH]3)c2)c1.
What is the InChIKey of N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine?
The InChIKey is XTMZSHHZIAFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8/c1-5-20(31-21(6-1)19-9-13-28-23(17-19)22-7-2-11-27-22)18-24-25(10-14-29-24)33-15-3-8-26(33)32-34-16-4-12-30-34/h1-17,27,29,32H,18H2.
What are the key properties of N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine?
N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine has a molecular weight of 446.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[6-[2-(1H-pyrrol-2-yl)-4-pyridinyl]-2-pyridinyl]methyl]-1H-pyrrol-3-yl]pyrrol-2-yl]pyrazol-1-amine is sourced from PubChem (CID 91271473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).