4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C21H23N9 — CID 66550079

IUPAC4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5cccnc5)nc4)n3n2)CC1
InChIInChI=1S/C21H23N9/c22-15-3-5-16(6-4-15)27-19-7-8-20-24-13-18(30(20)29-19)14-10-25-21(26-11-14)28-17-2-1-9-23-12-17/h1-2,7-13,15-16H,3-6,22H2,(H,27,29)(H,25,26,28)
InChIKeySKNKQNHOAHQPRQ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.01
Rot. Bonds5

About 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 66550079) has the molecular formula C21H23N9 and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID66550079
Molecular FormulaC21H23N9
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5cccnc5)nc4)n3n2)CC1
InChIInChI=1S/C21H23N9/c22-15-3-5-16(6-4-15)27-19-7-8-20-24-13-18(30(20)29-19)14-10-25-21(26-11-14)28-17-2-1-9-23-12-17/h1-2,7-13,15-16H,3-6,22H2,(H,27,29)(H,25,26,28)
InChIKeySKNKQNHOAHQPRQ-UHFFFAOYSA-N
XLogP3.01
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 66550079) is 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5cccnc5)nc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is SKNKQNHOAHQPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9/c22-15-3-5-16(6-4-15)27-19-7-8-20-24-13-18(30(20)29-19)14-10-25-21(26-11-14)28-17-2-1-9-23-12-17/h1-2,7-13,15-16H,3-6,22H2,(H,27,29)(H,25,26,28).
What are the key properties of 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 401.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(pyridin-3-ylamino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66550079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).