N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C24H27N7O3 — CID 154605303

IUPACN-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@H]3CC[C@H]3O)cnc12
InChIInChI=1S/C24H27N7O3/c1-25-19-11-18(29-31-20(12-27-23(19)31)24(33)28-17-4-5-21(17)32)16-13-30(14-6-9-34-10-7-14)22-15(16)3-2-8-26-22/h2-3,8,11-14,17,21,25,32H,4-7,9-10H2,1H3,(H,28,33)/t17-,21+/m0/s1
InChIKeyLIYWVDFHGKIDEF-LAUBAEHRSA-N
MW461.53 g/mol
LogP2.39
Rot. Bonds5

About N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154605303) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID154605303
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC NameN-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@H]3CC[C@H]3O)cnc12
InChIInChI=1S/C24H27N7O3/c1-25-19-11-18(29-31-20(12-27-23(19)31)24(33)28-17-4-5-21(17)32)16-13-30(14-6-9-34-10-7-14)22-15(16)3-2-8-26-22/h2-3,8,11-14,17,21,25,32H,4-7,9-10H2,1H3,(H,28,33)/t17-,21+/m0/s1
InChIKeyLIYWVDFHGKIDEF-LAUBAEHRSA-N
XLogP2.39
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 154605303) is N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nn2c(C(=O)N[C@H]3CC[C@H]3O)cnc12.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LIYWVDFHGKIDEF-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-25-19-11-18(29-31-20(12-27-23(19)31)24(33)28-17-4-5-21(17)32)16-13-30(14-6-9-34-10-7-14)22-15(16)3-2-8-26-22/h2-3,8,11-14,17,21,25,32H,4-7,9-10H2,1H3,(H,28,33)/t17-,21+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclobutyl]-8-(methylamino)-6-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154605303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).