N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide

C19H29N5O3 — CID 137334515

IUPACN-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
SMILESC[C@@]1(NC(=O)C2CCC2)CCOC2(CCN(c3ccnc(N)n3)CC2)[C@H]1O
InChIInChI=1S/C19H29N5O3/c1-18(23-15(25)13-3-2-4-13)8-12-27-19(16(18)26)6-10-24(11-7-19)14-5-9-21-17(20)22-14/h5,9,13,16,26H,2-4,6-8,10-12H2,1H3,(H,23,25)(H2,20,21,22)/t16-,18+/m0/s1
InChIKeyBNBPXPVGMHRLSR-FUHWJXTLSA-N
MW375.47 g/mol
LogP0.85
Rot. Bonds3

About N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide

N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide (PubChem CID 137334515) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
PubChem CID137334515
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC NameN-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide
SMILESC[C@@]1(NC(=O)C2CCC2)CCOC2(CCN(c3ccnc(N)n3)CC2)[C@H]1O
InChIInChI=1S/C19H29N5O3/c1-18(23-15(25)13-3-2-4-13)8-12-27-19(16(18)26)6-10-24(11-7-19)14-5-9-21-17(20)22-14/h5,9,13,16,26H,2-4,6-8,10-12H2,1H3,(H,23,25)(H2,20,21,22)/t16-,18+/m0/s1
InChIKeyBNBPXPVGMHRLSR-FUHWJXTLSA-N
XLogP0.85
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide (CID 137334515) is N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide is C[C@@]1(NC(=O)C2CCC2)CCOC2(CCN(c3ccnc(N)n3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
The InChIKey is BNBPXPVGMHRLSR-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-18(23-15(25)13-3-2-4-13)8-12-27-19(16(18)26)6-10-24(11-7-19)14-5-9-21-17(20)22-14/h5,9,13,16,26H,2-4,6-8,10-12H2,1H3,(H,23,25)(H2,20,21,22)/t16-,18+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide?
N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide has a molecular weight of 375.47 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(2-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 137334515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).