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

C26H31N7O4 — CID 154661651

IUPAC2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@H]3OC)c3ncccc23)nn2c(C(N)=O)c([C@H]3CC[C@H]3OC)nc12
InChIInChI=1S/C26H31N7O4/c1-28-18-11-17(31-33-23(24(27)34)22(30-26(18)33)15-6-7-20(15)35-2)16-12-32(25-14(16)5-4-9-29-25)19-8-10-37-13-21(19)36-3/h4-5,9,11-12,15,19-21,28H,6-8,10,13H2,1-3H3,(H2,27,34)/t15-,19+,20+,21+/m0/s1
InChIKeyZPUBPKQHCVJJLK-LWILDLIXSA-N
MW505.58 g/mol
LogP2.76
Rot. Bonds7

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

2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154661651) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID154661651
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CCOC[C@H]3OC)c3ncccc23)nn2c(C(N)=O)c([C@H]3CC[C@H]3OC)nc12
InChIInChI=1S/C26H31N7O4/c1-28-18-11-17(31-33-23(24(27)34)22(30-26(18)33)15-6-7-20(15)35-2)16-12-32(25-14(16)5-4-9-29-25)19-8-10-37-13-21(19)36-3/h4-5,9,11-12,15,19-21,28H,6-8,10,13H2,1-3H3,(H2,27,34)/t15-,19+,20+,21+/m0/s1
InChIKeyZPUBPKQHCVJJLK-LWILDLIXSA-N
XLogP2.76
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 154661651) is 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(-c2cn([C@@H]3CCOC[C@H]3OC)c3ncccc23)nn2c(C(N)=O)c([C@H]3CC[C@H]3OC)nc12.
What is the InChIKey of 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZPUBPKQHCVJJLK-LWILDLIXSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-28-18-11-17(31-33-23(24(27)34)22(30-26(18)33)15-6-7-20(15)35-2)16-12-32(25-14(16)5-4-9-29-25)19-8-10-37-13-21(19)36-3/h4-5,9,11-12,15,19-21,28H,6-8,10,13H2,1-3H3,(H2,27,34)/t15-,19+,20+,21+/m0/s1.
What are the key properties of 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-methoxycyclobutyl]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154661651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).