[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

C26H29N9O2 — CID 73058299

IUPAC[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12
InChIInChI=1S/C26H29N9O2/c1-17-16-37-10-9-34(17)22-11-21(20-13-30-26(27)31-14-20)32-35-23(15-29-24(22)35)18-4-7-33(8-5-18)25(36)19-3-2-6-28-12-19/h2-3,6,11-15,17-18H,4-5,7-10,16H2,1H3,(H2,27,30,31)/t17-/m0/s1
InChIKeyYDIRSTAZGMCXKZ-KRWDZBQOSA-N
MW499.58 g/mol
LogP2.41
Rot. Bonds4

About [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone

[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 73058299) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID73058299
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12
InChIInChI=1S/C26H29N9O2/c1-17-16-37-10-9-34(17)22-11-21(20-13-30-26(27)31-14-20)32-35-23(15-29-24(22)35)18-4-7-33(8-5-18)25(36)19-3-2-6-28-12-19/h2-3,6,11-15,17-18H,4-5,7-10,16H2,1H3,(H2,27,30,31)/t17-/m0/s1
InChIKeyYDIRSTAZGMCXKZ-KRWDZBQOSA-N
XLogP2.41
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone (CID 73058299) is [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is C[C@H]1COCCN1c1cc(-c2cnc(N)nc2)nn2c(C3CCN(C(=O)c4cccnc4)CC3)cnc12.
What is the InChIKey of [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is YDIRSTAZGMCXKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-17-16-37-10-9-34(17)22-11-21(20-13-30-26(27)31-14-20)32-35-23(15-29-24(22)35)18-4-7-33(8-5-18)25(36)19-3-2-6-28-12-19/h2-3,6,11-15,17-18H,4-5,7-10,16H2,1H3,(H2,27,30,31)/t17-/m0/s1.
What are the key properties of [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone?
[4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 499.58 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-aminopyrimidin-5-yl)-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 73058299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).