1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid

C27H30N6O3 — CID 143861762

IUPAC1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cccc(-c2ccnc(Nc3ccc4c(c3)CNC3COCCN43)n2)c1
InChIInChI=1S/C27H30N6O3/c34-26(35)24-5-2-10-32(24)16-18-3-1-4-19(13-18)22-8-9-28-27(31-22)30-21-6-7-23-20(14-21)15-29-25-17-36-12-11-33(23)25/h1,3-4,6-9,13-14,24-25,29H,2,5,10-12,15-17H2,(H,34,35)(H,28,30,31)
InChIKeyDCFNPZBCICCMSQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.20
Rot. Bonds6

About 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 143861762) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID143861762
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cccc(-c2ccnc(Nc3ccc4c(c3)CNC3COCCN43)n2)c1
InChIInChI=1S/C27H30N6O3/c34-26(35)24-5-2-10-32(24)16-18-3-1-4-19(13-18)22-8-9-28-27(31-22)30-21-6-7-23-20(14-21)15-29-25-17-36-12-11-33(23)25/h1,3-4,6-9,13-14,24-25,29H,2,5,10-12,15-17H2,(H,34,35)(H,28,30,31)
InChIKeyDCFNPZBCICCMSQ-UHFFFAOYSA-N
XLogP3.20
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

[1-[[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]methyl]piperidin-2-yl]methanol
CID 11554376
(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
CID 123329798
4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
CID 11598168
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773
[(2S)-1-[[3-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360235
tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
CID 58102630
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 11553394
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
(2S)-N-(2-hydroxyethyl)-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69052159
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid
CID 175292150

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 143861762) is 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1cccc(-c2ccnc(Nc3ccc4c(c3)CNC3COCCN43)n2)c1.
What is the InChIKey of 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DCFNPZBCICCMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c34-26(35)24-5-2-10-32(24)16-18-3-1-4-19(13-18)22-8-9-28-27(31-22)30-21-6-7-23-20(14-21)15-29-25-17-36-12-11-33(23)25/h1,3-4,6-9,13-14,24-25,29H,2,5,10-12,15-17H2,(H,34,35)(H,28,30,31).
What are the key properties of 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinazolin-8-ylamino)pyrimidin-4-yl]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143861762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).