8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one

C21H29N7O2 — CID 177232776

IUPAC8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCN1CC[C@H](n2cc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cn2)C1
InChIInChI=1S/C21H29N7O2/c1-21(2)19(29)28(15-6-4-5-7-15)18-17(30-21)11-22-20(25-18)24-14-10-23-27(12-14)16-8-9-26(3)13-16/h10-12,15-16H,4-9,13H2,1-3H3,(H,22,24,25)/t16-/m0/s1
InChIKeyFHAMNVVKSLGKLK-INIZCTEOSA-N
MW411.51 g/mol
LogP2.74
Rot. Bonds4

About 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one

8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 177232776) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID177232776
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCN1CC[C@H](n2cc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cn2)C1
InChIInChI=1S/C21H29N7O2/c1-21(2)19(29)28(15-6-4-5-7-15)18-17(30-21)11-22-20(25-18)24-14-10-23-27(12-14)16-8-9-26(3)13-16/h10-12,15-16H,4-9,13H2,1-3H3,(H,22,24,25)/t16-/m0/s1
InChIKeyFHAMNVVKSLGKLK-INIZCTEOSA-N
XLogP2.74
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one (CID 177232776) is 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one is CN1CC[C@H](n2cc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)cn2)C1.
What is the InChIKey of 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is FHAMNVVKSLGKLK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-21(2)19(29)28(15-6-4-5-7-15)18-17(30-21)11-22-20(25-18)24-14-10-23-27(12-14)16-8-9-26(3)13-16/h10-12,15-16H,4-9,13H2,1-3H3,(H,22,24,25)/t16-/m0/s1.
What are the key properties of 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one?
8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 411.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 177232776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).