2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C24H28FN7O2 — CID 146307617

IUPAC2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2ccc(-c3c[nH]c4nc(N5CCC6(CC5)COC[C@H]6N)n(C)c(=O)c34)c(F)c2n1
InChIInChI=1S/C24H28FN7O2/c1-3-32-11-14-4-5-15(19(25)20(14)29-32)16-10-27-21-18(16)22(33)30(2)23(28-21)31-8-6-24(7-9-31)13-34-12-17(24)26/h4-5,10-11,17,27H,3,6-9,12-13,26H2,1-2H3/t17-/m1/s1
InChIKeyPEPRMOUPUSPNLT-QGZVFWFLSA-N
MW465.53 g/mol
LogP2.38
Rot. Bonds3

About 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307617) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307617
Molecular FormulaC24H28FN7O2
Molecular Weight465.53 g/mol
Exact Mass465.23
IUPAC Name2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2ccc(-c3c[nH]c4nc(N5CCC6(CC5)COC[C@H]6N)n(C)c(=O)c34)c(F)c2n1
InChIInChI=1S/C24H28FN7O2/c1-3-32-11-14-4-5-15(19(25)20(14)29-32)16-10-27-21-18(16)22(33)30(2)23(28-21)31-8-6-24(7-9-31)13-34-12-17(24)26/h4-5,10-11,17,27H,3,6-9,12-13,26H2,1-2H3/t17-/m1/s1
InChIKeyPEPRMOUPUSPNLT-QGZVFWFLSA-N
XLogP2.38
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307617) is 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc2ccc(-c3c[nH]c4nc(N5CCC6(CC5)COC[C@H]6N)n(C)c(=O)c34)c(F)c2n1.
What is the InChIKey of 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is PEPRMOUPUSPNLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-3-32-11-14-4-5-15(19(25)20(14)29-32)16-10-27-21-18(16)22(33)30(2)23(28-21)31-8-6-24(7-9-31)13-34-12-17(24)26/h4-5,10-11,17,27H,3,6-9,12-13,26H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 465.53 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).