2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

C31H40F2N8O3S2 — CID 122635169

IUPAC2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C31H40F2N8O3S2/c1-6-15-41(17-14-34-13-16-40(3)4)30-28(44-5)29(35-27-18-21(2)38-39-27)36-31(37-30)45-24-8-10-25(11-9-24)46(42,43)20-22-19-23(32)7-12-26(22)33/h7-12,18-19,34H,6,13-17,20H2,1-5H3,(H2,35,36,37,38,39)
InChIKeyNMSGGKFVEUQWFP-UHFFFAOYSA-N
MW674.84 g/mol
LogP5.03
Rot. Bonds17

About 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine

2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (PubChem CID 122635169) has the molecular formula C31H40F2N8O3S2 and a molecular weight of 674.84 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
PubChem CID122635169
Molecular FormulaC31H40F2N8O3S2
Molecular Weight674.84 g/mol
Exact Mass674.26
IUPAC Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine
SMILESCCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C31H40F2N8O3S2/c1-6-15-41(17-14-34-13-16-40(3)4)30-28(44-5)29(35-27-18-21(2)38-39-27)36-31(37-30)45-24-8-10-25(11-9-24)46(42,43)20-22-19-23(32)7-12-26(22)33/h7-12,18-19,34H,6,13-17,20H2,1-5H3,(H2,35,36,37,38,39)
InChIKeyNMSGGKFVEUQWFP-UHFFFAOYSA-N
XLogP5.03
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine (CID 122635169) is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is CCCN(CCNCCN(C)C)c1nc(Sc2ccc(S(=O)(=O)Cc3cc(F)ccc3F)cc2)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
The InChIKey is NMSGGKFVEUQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N8O3S2/c1-6-15-41(17-14-34-13-16-40(3)4)30-28(44-5)29(35-27-18-21(2)38-39-27)36-31(37-30)45-24-8-10-25(11-9-24)46(42,43)20-22-19-23(32)7-12-26(22)33/h7-12,18-19,34H,6,13-17,20H2,1-5H3,(H2,35,36,37,38,39).
What are the key properties of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine?
2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine has a molecular weight of 674.84 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]phenyl]sulfanyl-4-N-[2-[2-(dimethylamino)ethylamino]ethyl]-5-methoxy-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 122635169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).