[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate

C26H32N6O3 — CID 127047710

IUPAC[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-17(33)35-19-8-6-7-18(15-19)29-25(34)26(31(2)3)11-13-32(14-12-26)24-22-20-9-4-5-10-21(20)30-23(22)27-16-28-24/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyMDGXORCOVUOYBS-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.30
Rot. Bonds5

About [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate

[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate (PubChem CID 127047710) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate
PubChem CID127047710
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C26H32N6O3/c1-17(33)35-19-8-6-7-18(15-19)29-25(34)26(31(2)3)11-13-32(14-12-26)24-22-20-9-4-5-10-21(20)30-23(22)27-16-28-24/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30)
InChIKeyMDGXORCOVUOYBS-UHFFFAOYSA-N
XLogP3.30
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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Lx-7101
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(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210950
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210951
3-[[[4-[(Dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]carbonyl]amino]phenyl N,N-dimethylcarbamate
CID 57920205
3-(4-((1H-imidazol-4-yl)methyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)phenyl dimethylcarbamate
CID 57920206
N-(3-(2-(4-(4-methylpiperazin-1-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl)acrylamide
CID 72950786
Abivertinib Maleate
CID 137321960
[3-[[4-(aminomethyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 91938057
methyl 2-[3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenoxy]acetate
CID 122189156
N-[3-[4-butoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate?
The IUPAC name of [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate (CID 127047710) is [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate.
What is the SMILES notation for [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate is CC(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1.
What is the InChIKey of [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate?
The InChIKey is MDGXORCOVUOYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17(33)35-19-8-6-7-18(15-19)29-25(34)26(31(2)3)11-13-32(14-12-26)24-22-20-9-4-5-10-21(20)30-23(22)27-16-28-24/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,29,34)(H,27,28,30).
What are the key properties of [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate?
[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate has a molecular weight of 476.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 127047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).