N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

C27H33N7O3S — CID 121405109

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1
InChIInChI=1S/C27H33N7O3S/c1-27(8-12-34(13-9-27)26(37)33-10-6-20(35)7-11-33)32-25-29-16-19(17-30-25)24(36)31-22-15-18(4-5-21(22)28)23-3-2-14-38-23/h2-5,14-17,20,35H,6-13,28H2,1H3,(H,31,36)(H,29,30,32)
InChIKeyWVORJWBFXQEYBH-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.88
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405109) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID121405109
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1
InChIInChI=1S/C27H33N7O3S/c1-27(8-12-34(13-9-27)26(37)33-10-6-20(35)7-11-33)32-25-29-16-19(17-30-25)24(36)31-22-15-18(4-5-21(22)28)23-3-2-14-38-23/h2-5,14-17,20,35H,6-13,28H2,1H3,(H,31,36)(H,29,30,32)
InChIKeyWVORJWBFXQEYBH-UHFFFAOYSA-N
XLogP3.88
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405109) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is WVORJWBFXQEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-27(8-12-34(13-9-27)26(37)33-10-6-20(35)7-11-33)32-25-29-16-19(17-30-25)24(36)31-22-15-18(4-5-21(22)28)23-3-2-14-38-23/h2-5,14-17,20,35H,6-13,28H2,1H3,(H,31,36)(H,29,30,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).