N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

C17H22N6O2 — CID 97399686

IUPACN-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2CO[C@]3(COCCN(c4ccncn4)C3)C2)nc1
InChIInChI=1S/C17H22N6O2/c1-3-19-16(20-4-1)21-9-14-8-17(25-10-14)11-23(6-7-24-12-17)15-2-5-18-13-22-15/h1-5,13-14H,6-12H2,(H,19,20,21)/t14-,17+/m0/s1
InChIKeySXGMAJRUGXKVBO-WMLDXEAASA-N
MW342.40 g/mol
LogP0.99
Rot. Bonds4

About N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine

N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 97399686) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
PubChem CID97399686
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
SMILESc1cnc(NC[C@H]2CO[C@]3(COCCN(c4ccncn4)C3)C2)nc1
InChIInChI=1S/C17H22N6O2/c1-3-19-16(20-4-1)21-9-14-8-17(25-10-14)11-23(6-7-24-12-17)15-2-5-18-13-22-15/h1-5,13-14H,6-12H2,(H,19,20,21)/t14-,17+/m0/s1
InChIKeySXGMAJRUGXKVBO-WMLDXEAASA-N
XLogP0.99
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-Pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118740969
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394673
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394674
N-[[(3S,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503244
N-[[(3R,5S)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503245
N-[[(3S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503246
N-[[(3R,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 97503247
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818294
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818295
N-(1,7-Dioxa-10-Azaspiro[4.6]Undecan-3-Ylmethyl)-5-Fluoropyrimidin-2-Amine
CID 131638130
N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131656894
2-[3-[(Pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol;2,2,2-trifluoroacetic acid
CID 155853301

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine (CID 97399686) is N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is c1cnc(NC[C@H]2CO[C@]3(COCCN(c4ccncn4)C3)C2)nc1.
What is the InChIKey of N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is SXGMAJRUGXKVBO-WMLDXEAASA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-19-16(20-4-1)21-9-14-8-17(25-10-14)11-23(6-7-24-12-17)15-2-5-18-13-22-15/h1-5,13-14H,6-12H2,(H,19,20,21)/t14-,17+/m0/s1.
What are the key properties of N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine?
N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 342.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5R)-7-pyrimidin-4-yl-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 97399686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).