(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C28H26F2N6O3 — CID 166711316

IUPAC(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCC1(CO)CC(N)(c2ncc(-c3ccc4nc5n(c4c3)[C@H]3C[C@@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1
InChIInChI=1S/C28H26F2N6O3/c1-27(13-37)11-28(31,12-27)25-32-9-15(10-33-25)14-5-6-17-19(7-14)36-20-8-18(23(36)34-17)35-24(38)16-3-2-4-21(22(16)20)39-26(29)30/h2-7,9-10,18,20,26,37H,8,11-13,31H2,1H3,(H,35,38)/t18-,20-,27?,28?/m0/s1
InChIKeyKNLFQGBDRXYBIH-GROALENMSA-N
MW532.55 g/mol
LogP3.82
Rot. Bonds5

About (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 166711316) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID166711316
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCC1(CO)CC(N)(c2ncc(-c3ccc4nc5n(c4c3)[C@H]3C[C@@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1
InChIInChI=1S/C28H26F2N6O3/c1-27(13-37)11-28(31,12-27)25-32-9-15(10-33-25)14-5-6-17-19(7-14)36-20-8-18(23(36)34-17)35-24(38)16-3-2-4-21(22(16)20)39-26(29)30/h2-7,9-10,18,20,26,37H,8,11-13,31H2,1H3,(H,35,38)/t18-,20-,27?,28?/m0/s1
InChIKeyKNLFQGBDRXYBIH-GROALENMSA-N
XLogP3.82
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 166711316) is (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CC1(CO)CC(N)(c2ncc(-c3ccc4nc5n(c4c3)[C@H]3C[C@@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1.
What is the InChIKey of (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is KNLFQGBDRXYBIH-GROALENMSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-27(13-37)11-28(31,12-27)25-32-9-15(10-33-25)14-5-6-17-19(7-14)36-20-8-18(23(36)34-17)35-24(38)16-3-2-4-21(22(16)20)39-26(29)30/h2-7,9-10,18,20,26,37H,8,11-13,31H2,1H3,(H,35,38)/t18-,20-,27?,28?/m0/s1.
What are the key properties of (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 532.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 166711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).