(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C22H28N6O3 — CID 145441216

IUPAC(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCOC1CCOC2(CCN(C(=O)c3cnc(NC4(c5cncnc5)CC4)nc3)CC2)C1
InChIInChI=1S/C22H28N6O3/c1-30-18-2-9-31-21(10-18)5-7-28(8-6-21)19(29)16-11-25-20(26-12-16)27-22(3-4-22)17-13-23-15-24-14-17/h11-15,18H,2-10H2,1H3,(H,25,26,27)
InChIKeyRTLHORGMIYJEFF-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.17
Rot. Bonds5

About (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 145441216) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID145441216
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESCOC1CCOC2(CCN(C(=O)c3cnc(NC4(c5cncnc5)CC4)nc3)CC2)C1
InChIInChI=1S/C22H28N6O3/c1-30-18-2-9-31-21(10-18)5-7-28(8-6-21)19(29)16-11-25-20(26-12-16)27-22(3-4-22)17-13-23-15-24-14-17/h11-15,18H,2-10H2,1H3,(H,25,26,27)
InChIKeyRTLHORGMIYJEFF-UHFFFAOYSA-N
XLogP2.17
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 145441216) is (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is COC1CCOC2(CCN(C(=O)c3cnc(NC4(c5cncnc5)CC4)nc3)CC2)C1.
What is the InChIKey of (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is RTLHORGMIYJEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-30-18-2-9-31-21(10-18)5-7-28(8-6-21)19(29)16-11-25-20(26-12-16)27-22(3-4-22)17-13-23-15-24-14-17/h11-15,18H,2-10H2,1H3,(H,25,26,27).
What are the key properties of (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 424.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 145441216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).