N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide

C23H23N9O2S — CID 58935768

IUPACN-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Nc2n[nH]c3ccccc23)nc(Sc2ccc3c(=O)[nH][nH]c3c2)n1
InChIInChI=1S/C23H23N9O2S/c1-32(2)10-9-24-22(34)18-12-19(26-20-14-5-3-4-6-16(14)28-30-20)27-23(25-18)35-13-7-8-15-17(11-13)29-31-21(15)33/h3-8,11-12H,9-10H2,1-2H3,(H,24,34)(H2,29,31,33)(H2,25,26,27,28,30)
InChIKeyXLRDRCUJTZRKAC-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.71
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide (PubChem CID 58935768) has the molecular formula C23H23N9O2S and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide
PubChem CID58935768
Molecular FormulaC23H23N9O2S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC NameN-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Nc2n[nH]c3ccccc23)nc(Sc2ccc3c(=O)[nH][nH]c3c2)n1
InChIInChI=1S/C23H23N9O2S/c1-32(2)10-9-24-22(34)18-12-19(26-20-14-5-3-4-6-16(14)28-30-20)27-23(25-18)35-13-7-8-15-17(11-13)29-31-21(15)33/h3-8,11-12H,9-10H2,1-2H3,(H,24,34)(H2,29,31,33)(H2,25,26,27,28,30)
InChIKeyXLRDRCUJTZRKAC-UHFFFAOYSA-N
XLogP2.71
TPSA147.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide (CID 58935768) is N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide is CN(C)CCNC(=O)c1cc(Nc2n[nH]c3ccccc23)nc(Sc2ccc3c(=O)[nH][nH]c3c2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide?
The InChIKey is XLRDRCUJTZRKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2S/c1-32(2)10-9-24-22(34)18-12-19(26-20-14-5-3-4-6-16(14)28-30-20)27-23(25-18)35-13-7-8-15-17(11-13)29-31-21(15)33/h3-8,11-12H,9-10H2,1-2H3,(H,24,34)(H2,29,31,33)(H2,25,26,27,28,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6-(1H-indazol-3-ylamino)-2-[(3-oxo-1,2-dihydroindazol-6-yl)sulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58935768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).