(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

C41H37F2N11O3 — CID 162123086

IUPAC(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1)N1CC(F)(F)C1.O=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1
InChIInChI=1S/C22H20F2N6O.C19H17N5O2/c23-22(24)9-30(10-22)21(31)12-2-4-17-16(6-12)18-19(26-11-27-20(18)29-17)28-15-3-1-13-7-25-8-14(13)5-15;25-19(26)10-2-4-15-14(6-10)16-17(21-9-22-18(16)24-15)23-13-3-1-11-7-20-8-12(11)5-13/h1,3,5,8,11-12H,2,4,6-7,9-10H2,(H2,26,27,28,29);1,3,5,8-10H,2,4,6-7H2,(H,25,26)(H2,21,22,23,24)
InChIKeyZHQZUSSYJYQLDV-UHFFFAOYSA-N
MW769.82 g/mol
LogP6.04
Rot. Bonds6

About (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 162123086) has the molecular formula C41H37F2N11O3 and a molecular weight of 769.82 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID162123086
Molecular FormulaC41H37F2N11O3
Molecular Weight769.82 g/mol
Exact Mass769.30
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1)N1CC(F)(F)C1.O=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1
InChIInChI=1S/C22H20F2N6O.C19H17N5O2/c23-22(24)9-30(10-22)21(31)12-2-4-17-16(6-12)18-19(26-11-27-20(18)29-17)28-15-3-1-13-7-25-8-14(13)5-15;25-19(26)10-2-4-15-14(6-10)16-17(21-9-22-18(16)24-15)23-13-3-1-11-7-20-8-12(11)5-13/h1,3,5,8,11-12H,2,4,6-7,9-10H2,(H2,26,27,28,29);1,3,5,8-10H,2,4,6-7H2,(H,25,26)(H2,21,22,23,24)
InChIKeyZHQZUSSYJYQLDV-UHFFFAOYSA-N
XLogP6.04
TPSA189.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.82
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 162123086) is (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is O=C(C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1)N1CC(F)(F)C1.O=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5c(c4)C=NC5)c3c2C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is ZHQZUSSYJYQLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O.C19H17N5O2/c23-22(24)9-30(10-22)21(31)12-2-4-17-16(6-12)18-19(26-11-27-20(18)29-17)28-15-3-1-13-7-25-8-14(13)5-15;25-19(26)10-2-4-15-14(6-10)16-17(21-9-22-18(16)24-15)23-13-3-1-11-7-20-8-12(11)5-13/h1,3,5,8,11-12H,2,4,6-7,9-10H2,(H2,26,27,28,29);1,3,5,8-10H,2,4,6-7H2,(H,25,26)(H2,21,22,23,24).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
(3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 769.82 g/mol, XLogP of 6.04, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]methanone;4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 162123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).