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2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one

C30H35F2N5O3 — CID 175888601

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one
SMILES[2H]C([2H])(Oc1nc(C(CC)CCCCC)c2cnn(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H35F2N5O3/c1-4-6-7-9-18(5-2)27-22-16-33-37(24-15-21(38)14-19-11-12-23(31)26(32)25(19)24)29(39)28(22)35-30(34-27)40-17-20-10-8-13-36(20)3/h11-12,14-16,18,20,38H,4-10,13,17H2,1-3H3/t18?,20-/m0/s1/i17D2
InChIKeyKPTWXIMYZZXCLY-MKJVBYQRSA-N
MW553.65 g/mol
LogP5.86
Rot. Bonds10

About 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one

2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 175888601) has the molecular formula C30H35F2N5O3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

Compound Name2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one
PubChem CID175888601
Molecular FormulaC30H35F2N5O3
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Name2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one
SMILES[2H]C([2H])(Oc1nc(C(CC)CCCCC)c2cnn(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H35F2N5O3/c1-4-6-7-9-18(5-2)27-22-16-33-37(24-15-21(38)14-19-11-12-23(31)26(32)25(19)24)29(39)28(22)35-30(34-27)40-17-20-10-8-13-36(20)3/h11-12,14-16,18,20,38H,4-10,13,17H2,1-3H3/t18?,20-/m0/s1/i17D2
InChIKeyKPTWXIMYZZXCLY-MKJVBYQRSA-N
XLogP5.86
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one (CID 175888601) is 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one is [2H]C([2H])(Oc1nc(C(CC)CCCCC)c2cnn(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1)[C@@H]1CCCN1C.
What is the InChIKey of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one?
The InChIKey is KPTWXIMYZZXCLY-MKJVBYQRSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-4-6-7-9-18(5-2)27-22-16-33-37(24-15-21(38)14-19-11-12-23(31)26(32)25(19)24)29(39)28(22)35-30(34-27)40-17-20-10-8-13-36(20)3/h11-12,14-16,18,20,38H,4-10,13,17H2,1-3H3/t18?,20-/m0/s1/i17D2.
What are the key properties of 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one?
2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 553.65 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 175888601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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