(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine

C21H29N5O2 — CID 124967614

IUPAC(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine
SMILESCC(C)Oc1ccc(CN2CCC[C@@]3(CC2)Cc2c(N)nc(N)nc2O3)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)27-16-6-4-15(5-7-16)13-26-10-3-8-21(9-11-26)12-17-18(22)24-20(23)25-19(17)28-21/h4-7,14H,3,8-13H2,1-2H3,(H4,22,23,24,25)/t21-/m1/s1
InChIKeyIUHNSSAYCMUEEV-OAQYLSRUSA-N
MW383.50 g/mol
LogP2.79
Rot. Bonds4

About (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine

(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine (PubChem CID 124967614) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine.

Molecular Properties

Compound Name(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine
PubChem CID124967614
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine
SMILESCC(C)Oc1ccc(CN2CCC[C@@]3(CC2)Cc2c(N)nc(N)nc2O3)cc1
InChIInChI=1S/C21H29N5O2/c1-14(2)27-16-6-4-15(5-7-16)13-26-10-3-8-21(9-11-26)12-17-18(22)24-20(23)25-19(17)28-21/h4-7,14H,3,8-13H2,1-2H3,(H4,22,23,24,25)/t21-/m1/s1
InChIKeyIUHNSSAYCMUEEV-OAQYLSRUSA-N
XLogP2.79
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]phenol
CID 124946316
[3-methyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120772784
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
2-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)-4H-pyrano[2,3-b]pyridine
CID 141178646
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111084852
4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 21300628
8-[[4-(difluoromethoxy)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74245813
N-[2-[4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]-N-methyl-4-propan-2-yloxyaniline;dihydrochloride
CID 21300896

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine?
The IUPAC name of (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine (CID 124967614) is (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine.
What is the SMILES notation for (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine?
The canonical SMILES for (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine is CC(C)Oc1ccc(CN2CCC[C@@]3(CC2)Cc2c(N)nc(N)nc2O3)cc1.
What is the InChIKey of (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine?
The InChIKey is IUHNSSAYCMUEEV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14(2)27-16-6-4-15(5-7-16)13-26-10-3-8-21(9-11-26)12-17-18(22)24-20(23)25-19(17)28-21/h4-7,14H,3,8-13H2,1-2H3,(H4,22,23,24,25)/t21-/m1/s1.
What are the key properties of (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine?
(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine has a molecular weight of 383.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine is sourced from PubChem (CID 124967614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).