methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate

C27H32F2N6O3 — CID 127046990

IUPACmethyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
InChIInChI=1S/C27H32F2N6O3/c1-34(2)26(25(37)32-18-6-4-5-17(13-18)14-21(36)38-3)9-11-35(12-10-26)24-22-19-15-27(28,29)8-7-20(19)33-23(22)30-16-31-24/h4-6,13,16H,7-12,14-15H2,1-3H3,(H,32,37)(H,30,31,33)
InChIKeyDTVFQHOXYKFHFO-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 127046990) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate
PubChem CID127046990
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Namemethyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1
InChIInChI=1S/C27H32F2N6O3/c1-34(2)26(25(37)32-18-6-4-5-17(13-18)14-21(36)38-3)9-11-35(12-10-26)24-22-19-15-27(28,29)8-7-20(19)33-23(22)30-16-31-24/h4-6,13,16H,7-12,14-15H2,1-3H3,(H,32,37)(H,30,31,33)
InChIKeyDTVFQHOXYKFHFO-UHFFFAOYSA-N
XLogP3.34
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate (CID 127046990) is methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CC(F)(F)CC5)CC2)c1.
What is the InChIKey of methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is DTVFQHOXYKFHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-34(2)26(25(37)32-18-6-4-5-17(13-18)14-21(36)38-3)9-11-35(12-10-26)24-22-19-15-27(28,29)8-7-20(19)33-23(22)30-16-31-24/h4-6,13,16H,7-12,14-15H2,1-3H3,(H,32,37)(H,30,31,33).
What are the key properties of methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 526.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 127046990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).