2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid

C18H19N5O5 — CID 124984718

IUPAC2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
SMILESNc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)c3ccccc3OCC(=O)O)C1)C2
InChIInChI=1S/C18H19N5O5/c19-14-11-7-18(28-15(11)22-17(20)21-14)5-6-23(9-18)16(26)10-3-1-2-4-12(10)27-8-13(24)25/h1-4H,5-9H2,(H,24,25)(H4,19,20,21,22)/t18-/m1/s1
InChIKeyNMUUHWSYBMTKSN-GOSISDBHSA-N
MW385.38 g/mol
LogP0.32
Rot. Bonds4

About 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid

2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid (PubChem CID 124984718) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
PubChem CID124984718
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
SMILESNc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)c3ccccc3OCC(=O)O)C1)C2
InChIInChI=1S/C18H19N5O5/c19-14-11-7-18(28-15(11)22-17(20)21-14)5-6-23(9-18)16(26)10-3-1-2-4-12(10)27-8-13(24)25/h1-4H,5-9H2,(H,24,25)(H4,19,20,21,22)/t18-/m1/s1
InChIKeyNMUUHWSYBMTKSN-GOSISDBHSA-N
XLogP0.32
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
7-[2-(2-morpholin-4-ylethoxy)benzoyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110151711
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
CID 110144959
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
(5S)-3-benzyl-7-[2-(2-morpholin-4-ylethoxy)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129455124
(5R)-3-(4-chlorophenyl)-7-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125021100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid (CID 124984718) is 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid is Nc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)c3ccccc3OCC(=O)O)C1)C2.
What is the InChIKey of 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid?
The InChIKey is NMUUHWSYBMTKSN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N5O5/c19-14-11-7-18(28-15(11)22-17(20)21-14)5-6-23(9-18)16(26)10-3-1-2-4-12(10)27-8-13(24)25/h1-4H,5-9H2,(H,24,25)(H4,19,20,21,22)/t18-/m1/s1.
What are the key properties of 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid?
2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid has a molecular weight of 385.38 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 124984718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).