N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine

C21H21ClN8 — CID 89183106

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4cccnc4Cl)nn23)C1
InChIInChI=1S/C21H21ClN8/c22-20-16(4-1-8-25-20)17-6-5-15-11-26-21(30(15)28-17)27-18-12-24-9-7-19(18)29-10-2-3-14(23)13-29/h1,4-9,11-12,14H,2-3,10,13,23H2,(H,26,27)/t14-/m0/s1
InChIKeyGQQFTUPPVDKXOP-AWEZNQCLSA-N
MW420.91 g/mol
LogP3.51
Rot. Bonds4

About N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 89183106) has the molecular formula C21H21ClN8 and a molecular weight of 420.91 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID89183106
Molecular FormulaC21H21ClN8
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4cccnc4Cl)nn23)C1
InChIInChI=1S/C21H21ClN8/c22-20-16(4-1-8-25-20)17-6-5-15-11-26-21(30(15)28-17)27-18-12-24-9-7-19(18)29-10-2-3-14(23)13-29/h1,4-9,11-12,14H,2-3,10,13,23H2,(H,26,27)/t14-/m0/s1
InChIKeyGQQFTUPPVDKXOP-AWEZNQCLSA-N
XLogP3.51
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine (CID 89183106) is N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine is N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4cccnc4Cl)nn23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is GQQFTUPPVDKXOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN8/c22-20-16(4-1-8-25-20)17-6-5-15-11-26-21(30(15)28-17)27-18-12-24-9-7-19(18)29-10-2-3-14(23)13-29/h1,4-9,11-12,14H,2-3,10,13,23H2,(H,26,27)/t14-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 420.91 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chloro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 89183106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).