8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

C30H38N6O3 — CID 166568605

IUPAC8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C([2H])=C([2H])C(=O)N1CCN(C2(c3ccc([C@H](C)Nc4ncc5ccc(=O)n(C(C)C)c5n4)cc3)CCOCC2)CC1
InChIInChI=1S/C30H38N6O3/c1-5-26(37)34-14-16-35(17-15-34)30(12-18-39-19-13-30)25-9-6-23(7-10-25)22(4)32-29-31-20-24-8-11-27(38)36(21(2)3)28(24)33-29/h5-11,20-22H,1,12-19H2,2-4H3,(H,31,32,33)/t22-/m0/s1/i1D2,5D
InChIKeyFJAWTGCQKSHLBA-OXZMJFJUSA-N
MW533.69 g/mol
LogP3.88
Rot. Bonds7

About 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one

8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166568605) has the molecular formula C30H38N6O3 and a molecular weight of 533.69 g/mol. Its IUPAC name is 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166568605
Molecular FormulaC30H38N6O3
Molecular Weight533.69 g/mol
Exact Mass533.32
IUPAC Name8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILES[2H]C([2H])=C([2H])C(=O)N1CCN(C2(c3ccc([C@H](C)Nc4ncc5ccc(=O)n(C(C)C)c5n4)cc3)CCOCC2)CC1
InChIInChI=1S/C30H38N6O3/c1-5-26(37)34-14-16-35(17-15-34)30(12-18-39-19-13-30)25-9-6-23(7-10-25)22(4)32-29-31-20-24-8-11-27(38)36(21(2)3)28(24)33-29/h5-11,20-22H,1,12-19H2,2-4H3,(H,31,32,33)/t22-/m0/s1/i1D2,5D
InChIKeyFJAWTGCQKSHLBA-OXZMJFJUSA-N
XLogP3.88
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 166568605) is 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is [2H]C([2H])=C([2H])C(=O)N1CCN(C2(c3ccc([C@H](C)Nc4ncc5ccc(=O)n(C(C)C)c5n4)cc3)CCOCC2)CC1.
What is the InChIKey of 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FJAWTGCQKSHLBA-OXZMJFJUSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-5-26(37)34-14-16-35(17-15-34)30(12-18-39-19-13-30)25-9-6-23(7-10-25)22(4)32-29-31-20-24-8-11-27(38)36(21(2)3)28(24)33-29/h5-11,20-22H,1,12-19H2,2-4H3,(H,31,32,33)/t22-/m0/s1/i1D2,5D.
What are the key properties of 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 533.69 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-2-[[(1S)-1-[4-[4-[4-(2,3,3-trideuterioprop-2-enoyl)piperazin-1-yl]oxan-4-yl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166568605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).