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

C29H33F2N7O2 — CID 90252610

IUPACN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O2/c1-16-10-19(13-24(32)28(16)37(3)17(2)40)21-6-8-33-15-26(21)35-29-34-14-20-4-5-25(36-38(20)29)27-22(30)11-18(7-9-39)12-23(27)31/h4-6,8,11-12,14-16,19,24,28,39H,7,9-10,13,32H2,1-3H3,(H,34,35)/t16-,19+,24+,28-/m0/s1
InChIKeyYSEFKGNQCSACRY-YBIMPLTISA-N
MW549.63 g/mol
LogP4.04
Rot. Bonds7

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

N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (PubChem CID 90252610) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
PubChem CID90252610
Molecular FormulaC29H33F2N7O2
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC NameN-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H33F2N7O2/c1-16-10-19(13-24(32)28(16)37(3)17(2)40)21-6-8-33-15-26(21)35-29-34-14-20-4-5-25(36-38(20)29)27-22(30)11-18(7-9-39)12-23(27)31/h4-6,8,11-12,14-16,19,24,28,39H,7,9-10,13,32H2,1-3H3,(H,34,35)/t16-,19+,24+,28-/m0/s1
InChIKeyYSEFKGNQCSACRY-YBIMPLTISA-N
XLogP4.04
TPSA121.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(1S,2R,6S)-2-amino-4-[3-[[2-[4-(ethoxymethyl)-2,6-difluorophenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252613
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-methylsulfonylphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252445
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide
CID 90252461
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(methoxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
CID 90252125
2-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]ethanol
CID 90252142
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 123818601
3-[2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]oxypropanenitrile
CID 123911702
methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 137029751
1-[[4-[7-[[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]methyl]pyrrolidin-2-one
CID 90252526
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 90251862
(1S,2R,4R,6S)-2-amino-4-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90251946
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]acetamide
CID 90251858

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide (CID 90252610) is N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(CCO)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
The InChIKey is YSEFKGNQCSACRY-YBIMPLTISA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-16-10-19(13-24(32)28(16)37(3)17(2)40)21-6-8-33-15-26(21)35-29-34-14-20-4-5-25(36-38(20)29)27-22(30)11-18(7-9-39)12-23(27)31/h4-6,8,11-12,14-16,19,24,28,39H,7,9-10,13,32H2,1-3H3,(H,34,35)/t16-,19+,24+,28-/m0/s1.
What are the key properties of N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide?
N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide has a molecular weight of 549.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylacetamide is sourced from PubChem (CID 90252610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).