2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide

C25H30IN5O4 — CID 164555028

IUPAC2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)Oc1nc2nc(C3CC[C@](C)(I)OC3)cn2cc1C(=O)Nc1cccn([C@@H]2C[C@H]2C)c1=O
InChIInChI=1S/C25H30IN5O4/c1-14(2)35-22-17(21(32)27-18-6-5-9-31(23(18)33)20-10-15(20)3)11-30-12-19(28-24(30)29-22)16-7-8-25(4,26)34-13-16/h5-6,9,11-12,14-16,20H,7-8,10,13H2,1-4H3,(H,27,32)/t15-,16?,20-,25-/m1/s1
InChIKeyMGVXQKCSQZNEKF-ZRDRWRICSA-N
MW591.45 g/mol
LogP4.56
Rot. Bonds6

About 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide

2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 164555028) has the molecular formula C25H30IN5O4 and a molecular weight of 591.45 g/mol. Its IUPAC name is 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID164555028
Molecular FormulaC25H30IN5O4
Molecular Weight591.45 g/mol
Exact Mass591.13
IUPAC Name2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)Oc1nc2nc(C3CC[C@](C)(I)OC3)cn2cc1C(=O)Nc1cccn([C@@H]2C[C@H]2C)c1=O
InChIInChI=1S/C25H30IN5O4/c1-14(2)35-22-17(21(32)27-18-6-5-9-31(23(18)33)20-10-15(20)3)11-30-12-19(28-24(30)29-22)16-7-8-25(4,26)34-13-16/h5-6,9,11-12,14-16,20H,7-8,10,13H2,1-4H3,(H,27,32)/t15-,16?,20-,25-/m1/s1
InChIKeyMGVXQKCSQZNEKF-ZRDRWRICSA-N
XLogP4.56
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide (CID 164555028) is 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide is CC(C)Oc1nc2nc(C3CC[C@](C)(I)OC3)cn2cc1C(=O)Nc1cccn([C@@H]2C[C@H]2C)c1=O.
What is the InChIKey of 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is MGVXQKCSQZNEKF-ZRDRWRICSA-N. The full InChI is InChI=1S/C25H30IN5O4/c1-14(2)35-22-17(21(32)27-18-6-5-9-31(23(18)33)20-10-15(20)3)11-30-12-19(28-24(30)29-22)16-7-8-25(4,26)34-13-16/h5-6,9,11-12,14-16,20H,7-8,10,13H2,1-4H3,(H,27,32)/t15-,16?,20-,25-/m1/s1.
What are the key properties of 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide?
2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 591.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-iodo-6-methyloxan-3-yl]-N-[1-[(1R,2R)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-7-propan-2-yloxyimidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 164555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).