N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

C21H34N6O3 — CID 137339623

IUPACN-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)nc(N4CCCC4)n3)CC2)[C@H]1O
InChIInChI=1S/C21H34N6O3/c1-3-17(28)25-20(2)8-13-30-21(18(20)29)6-11-26(12-7-21)16-14-15(22)23-19(24-16)27-9-4-5-10-27/h14,18,29H,3-13H2,1-2H3,(H,25,28)(H2,22,23,24)/t18-,20+/m0/s1
InChIKeyXRACSKGTWJBGLQ-AZUAARDMSA-N
MW418.54 g/mol
LogP1.06
Rot. Bonds4

About N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 137339623) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
PubChem CID137339623
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC NameN-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)nc(N4CCCC4)n3)CC2)[C@H]1O
InChIInChI=1S/C21H34N6O3/c1-3-17(28)25-20(2)8-13-30-21(18(20)29)6-11-26(12-7-21)16-14-15(22)23-19(24-16)27-9-4-5-10-27/h14,18,29H,3-13H2,1-2H3,(H,25,28)(H2,22,23,24)/t18-,20+/m0/s1
InChIKeyXRACSKGTWJBGLQ-AZUAARDMSA-N
XLogP1.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The IUPAC name of N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (CID 137339623) is N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.
What is the SMILES notation for N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The canonical SMILES for N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)nc(N4CCCC4)n3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The InChIKey is XRACSKGTWJBGLQ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-3-17(28)25-20(2)8-13-30-21(18(20)29)6-11-26(12-7-21)16-14-15(22)23-19(24-16)27-9-4-5-10-27/h14,18,29H,3-13H2,1-2H3,(H,25,28)(H2,22,23,24)/t18-,20+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 137339623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).