1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid

C46H56F2N16O7 — CID 159861880

IUPAC1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cc(F)cc23)cn1.O=C(O)CO
InChIInChI=1S/C23H27FN8O3.C21H25FN8O.C2H4O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32;22-16-9-14(13-29-3-1-24-2-4-29)18-17(10-16)19(15-11-25-20(23)26-12-15)28-21(27-18)30-5-7-31-8-6-30;3-1-2(4)5/h9-12,33H,1-8,13-14H2,(H2,25,26,27);9-12,24H,1-8,13H2,(H2,23,25,26);3H,1H2,(H,4,5)
InChIKeyNRGCMQOXTJCAII-UHFFFAOYSA-N
MW983.05 g/mol
LogP0.39
Rot. Bonds10

About 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid

1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid (PubChem CID 159861880) has the molecular formula C46H56F2N16O7 and a molecular weight of 983.05 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid.

Molecular Properties

Compound Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid
PubChem CID159861880
Molecular FormulaC46H56F2N16O7
Molecular Weight983.05 g/mol
Exact Mass982.45
IUPAC Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cc(F)cc23)cn1.O=C(O)CO
InChIInChI=1S/C23H27FN8O3.C21H25FN8O.C2H4O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32;22-16-9-14(13-29-3-1-24-2-4-29)18-17(10-16)19(15-11-25-20(23)26-12-15)28-21(27-18)30-5-7-31-8-6-30;3-1-2(4)5/h9-12,33H,1-8,13-14H2,(H2,25,26,27);9-12,24H,1-8,13H2,(H2,23,25,26);3H,1H2,(H,4,5)
InChIKeyNRGCMQOXTJCAII-UHFFFAOYSA-N
XLogP0.39
TPSA296.68 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.05
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid?
The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid (CID 159861880) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid.
What is the SMILES notation for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid?
The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid is Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)cc(F)cc23)cn1.O=C(O)CO.
What is the InChIKey of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid?
The InChIKey is NRGCMQOXTJCAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3.C21H25FN8O.C2H4O3/c24-17-9-15(13-30-1-3-31(4-2-30)19(34)14-33)20-18(10-17)21(16-11-26-22(25)27-12-16)29-23(28-20)32-5-7-35-8-6-32;22-16-9-14(13-29-3-1-24-2-4-29)18-17(10-16)19(15-11-25-20(23)26-12-15)28-21(27-18)30-5-7-31-8-6-30;3-1-2(4)5/h9-12,33H,1-8,13-14H2,(H2,25,26,27);9-12,24H,1-8,13H2,(H2,23,25,26);3H,1H2,(H,4,5).
What are the key properties of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid?
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid has a molecular weight of 983.05 g/mol, XLogP of 0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[6-fluoro-2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine;2-hydroxyacetic acid is sourced from PubChem (CID 159861880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).