N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide

C22H26N6O2 — CID 44589995

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C22H26N6O2/c1-14-10-15(2)28(26-14)22-24-20(12-21(25-22)23-16(3)29)17-6-5-7-18(11-17)30-19-8-9-27(4)13-19/h5-7,10-12,19H,8-9,13H2,1-4H3,(H,23,24,25,29)/t19-/m0/s1
InChIKeyKWXCLKIPZNZLAX-IBGZPJMESA-N
MW406.49 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide (PubChem CID 44589995) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
PubChem CID44589995
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C22H26N6O2/c1-14-10-15(2)28(26-14)22-24-20(12-21(25-22)23-16(3)29)17-6-5-7-18(11-17)30-19-8-9-27(4)13-19/h5-7,10-12,19H,8-9,13H2,1-4H3,(H,23,24,25,29)/t19-/m0/s1
InChIKeyKWXCLKIPZNZLAX-IBGZPJMESA-N
XLogP2.99
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide (CID 44589995) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The InChIKey is KWXCLKIPZNZLAX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14-10-15(2)28(26-14)22-24-20(12-21(25-22)23-16(3)29)17-6-5-7-18(11-17)30-19-8-9-27(4)13-19/h5-7,10-12,19H,8-9,13H2,1-4H3,(H,23,24,25,29)/t19-/m0/s1.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 44589995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).