(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

C29H32F2N6O2 — CID 90252257

IUPAC(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H32F2N6O2/c1-16-10-19(13-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-20-2-3-25(36-37(20)29)27-22(30)11-18(12-23(27)31)17-5-8-39-9-6-17/h2-4,7,11-12,14-17,19,24,28,38H,5-6,8-10,13,32H2,1H3,(H,34,35)/t16-,19+,24+,28-/m0/s1
InChIKeyADNWXABRDCCTFP-YBIMPLTISA-N
MW534.61 g/mol
LogP4.91
Rot. Bonds5

About (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol

(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (PubChem CID 90252257) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
PubChem CID90252257
Molecular FormulaC29H32F2N6O2
Molecular Weight534.61 g/mol
Exact Mass534.26
IUPAC Name(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
SMILESC[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O
InChIInChI=1S/C29H32F2N6O2/c1-16-10-19(13-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-20-2-3-25(36-37(20)29)27-22(30)11-18(12-23(27)31)17-5-8-39-9-6-17/h2-4,7,11-12,14-17,19,24,28,38H,5-6,8-10,13,32H2,1H3,(H,34,35)/t16-,19+,24+,28-/m0/s1
InChIKeyADNWXABRDCCTFP-YBIMPLTISA-N
XLogP4.91
TPSA110.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol (CID 90252257) is (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is C[C@H]1C[C@@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1O.
What is the InChIKey of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
The InChIKey is ADNWXABRDCCTFP-YBIMPLTISA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-16-10-19(13-24(32)28(16)38)21-4-7-33-15-26(21)35-29-34-14-20-2-3-25(36-37(20)29)27-22(30)11-18(12-23(27)31)17-5-8-39-9-6-17/h2-4,7,11-12,14-17,19,24,28,38H,5-6,8-10,13,32H2,1H3,(H,34,35)/t16-,19+,24+,28-/m0/s1.
What are the key properties of (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol?
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol has a molecular weight of 534.61 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol is sourced from PubChem (CID 90252257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).