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(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

C24H21FN6O3 — CID 142612310

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESO=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1F
InChIInChI=1S/C24H21FN6O3/c25-18-8-14(3-5-19(18)30-7-1-2-21(30)32)15-10-27-24(28-11-15)29-16-9-20-23(26-12-16)34-13-17-4-6-22(33)31(17)20/h3,5,8-12,17H,1-2,4,6-7,13H2,(H,27,28,29)/t17-/m0/s1
InChIKeyIRYDNTVMQNYQFU-KRWDZBQOSA-N
MW460.47 g/mol
LogP3.44
Rot. Bonds4

About (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one

(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (PubChem CID 142612310) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.

Molecular Properties

Compound Name(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
PubChem CID142612310
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one
SMILESO=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1F
InChIInChI=1S/C24H21FN6O3/c25-18-8-14(3-5-19(18)30-7-1-2-21(30)32)15-10-27-24(28-11-15)29-16-9-20-23(26-12-16)34-13-17-4-6-22(33)31(17)20/h3,5,8-12,17H,1-2,4,6-7,13H2,(H,27,28,29)/t17-/m0/s1
InChIKeyIRYDNTVMQNYQFU-KRWDZBQOSA-N
XLogP3.44
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The IUPAC name of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one (CID 142612310) is (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one.
What is the SMILES notation for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The canonical SMILES for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is O=C1CCCN1c1ccc(-c2cnc(Nc3cnc4c(c3)N3C(=O)CC[C@H]3CO4)nc2)cc1F.
What is the InChIKey of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
The InChIKey is IRYDNTVMQNYQFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21FN6O3/c25-18-8-14(3-5-19(18)30-7-1-2-21(30)32)15-10-27-24(28-11-15)29-16-9-20-23(26-12-16)34-13-17-4-6-22(33)31(17)20/h3,5,8-12,17H,1-2,4,6-7,13H2,(H,27,28,29)/t17-/m0/s1.
What are the key properties of (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one?
(6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one has a molecular weight of 460.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-12-[[5-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]-8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-3-one is sourced from PubChem (CID 142612310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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