N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C26H36N8OS — CID 25073979

IUPACN-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H36N8OS/c1-6-24(35)27-18-7-9-20(10-8-18)36-25-29-21(28-22-15-17(2)32-33-22)16-23(30-25)34-13-11-19(12-14-34)31-26(3,4)5/h7-10,15-16,19,31H,6,11-14H2,1-5H3,(H,27,35)(H2,28,29,30,32,33)
InChIKeySQFYHPWMDPVBNE-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.11
Rot. Bonds8

About N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25073979) has the molecular formula C26H36N8OS and a molecular weight of 508.70 g/mol. Its IUPAC name is N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25073979
Molecular FormulaC26H36N8OS
Molecular Weight508.70 g/mol
Exact Mass508.27
IUPAC NameN-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H36N8OS/c1-6-24(35)27-18-7-9-20(10-8-18)36-25-29-21(28-22-15-17(2)32-33-22)16-23(30-25)34-13-11-19(12-14-34)31-26(3,4)5/h7-10,15-16,19,31H,6,11-14H2,1-5H3,(H,27,35)(H2,28,29,30,32,33)
InChIKeySQFYHPWMDPVBNE-UHFFFAOYSA-N
XLogP5.11
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25073979) is N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(NC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is SQFYHPWMDPVBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8OS/c1-6-24(35)27-18-7-9-20(10-8-18)36-25-29-21(28-22-15-17(2)32-33-22)16-23(30-25)34-13-11-19(12-14-34)31-26(3,4)5/h7-10,15-16,19,31H,6,11-14H2,1-5H3,(H,27,35)(H2,28,29,30,32,33).
What are the key properties of N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 508.70 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(tert-butylamino)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25073979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).