1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine

C27H29F2N7O5S2 — CID 122625397

IUPAC1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine
SMILESCOC1=C(N2CCC(N)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N=C1
InChIInChI=1S/C27H29F2N7O5S2/c1-16-12-24(33-32-16)35-26(34-10-8-18(30)9-11-34)22(41-2)14-31-27(35)42-23-7-6-19(13-20(23)28)43(39,40)15-17-4-3-5-21(25(17)29)36(37)38/h3-7,12-14,18,27H,8-11,15,30H2,1-2H3,(H,32,33)
InChIKeyUCBNOBFQYRPOGW-UHFFFAOYSA-N
MW633.70 g/mol
LogP4.08
Rot. Bonds9

About 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine

1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine (PubChem CID 122625397) has the molecular formula C27H29F2N7O5S2 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine
PubChem CID122625397
Molecular FormulaC27H29F2N7O5S2
Molecular Weight633.70 g/mol
Exact Mass633.16
IUPAC Name1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine
SMILESCOC1=C(N2CCC(N)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N=C1
InChIInChI=1S/C27H29F2N7O5S2/c1-16-12-24(33-32-16)35-26(34-10-8-18(30)9-11-34)22(41-2)14-31-27(35)42-23-7-6-19(13-20(23)28)43(39,40)15-17-4-3-5-21(25(17)29)36(37)38/h3-7,12-14,18,27H,8-11,15,30H2,1-2H3,(H,32,33)
InChIKeyUCBNOBFQYRPOGW-UHFFFAOYSA-N
XLogP4.08
TPSA160.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine (CID 122625397) is 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine is COC1=C(N2CCC(N)CC2)N(c2cc(C)[nH]n2)C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N=C1.
What is the InChIKey of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is UCBNOBFQYRPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O5S2/c1-16-12-24(33-32-16)35-26(34-10-8-18(30)9-11-34)22(41-2)14-31-27(35)42-23-7-6-19(13-20(23)28)43(39,40)15-17-4-3-5-21(25(17)29)36(37)38/h3-7,12-14,18,27H,8-11,15,30H2,1-2H3,(H,32,33).
What are the key properties of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine?
1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 633.70 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-2H-pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 122625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).