N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine

C30H33F3N6O2 — CID 90252132

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H33F3N6O2/c1-17-11-18(12-24(34)28(17)40-2)21-5-8-35-16-26(21)37-29-36-15-20-3-4-25(38-39(20)29)27-22(31)13-19(14-23(27)32)30(33)6-9-41-10-7-30/h3-5,8,13-18,24,28H,6-7,9-12,34H2,1-2H3,(H,36,37)/t17-,18+,24+,28+/m0/s1
InChIKeyHJGOTGLGKDHQMQ-YKTBKYBCSA-N
MW566.63 g/mol
LogP5.64
Rot. Bonds6

About N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 90252132) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
PubChem CID90252132
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H33F3N6O2/c1-17-11-18(12-24(34)28(17)40-2)21-5-8-35-16-26(21)37-29-36-15-20-3-4-25(38-39(20)29)27-22(31)13-19(14-23(27)32)30(33)6-9-41-10-7-30/h3-5,8,13-18,24,28H,6-7,9-12,34H2,1-2H3,(H,36,37)/t17-,18+,24+,28+/m0/s1
InChIKeyHJGOTGLGKDHQMQ-YKTBKYBCSA-N
XLogP5.64
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 90252132) is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is CO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(F)CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is HJGOTGLGKDHQMQ-YKTBKYBCSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-17-11-18(12-24(34)28(17)40-2)21-5-8-35-16-26(21)37-29-36-15-20-3-4-25(38-39(20)29)27-22(31)13-19(14-23(27)32)30(33)6-9-41-10-7-30/h3-5,8,13-18,24,28H,6-7,9-12,34H2,1-2H3,(H,36,37)/t17-,18+,24+,28+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 566.63 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 90252132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).