6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide

C16H17Cl2FN6O — CID 155095694

IUPAC6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N[C@@H]2CCNC[C@@H]2F)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2FN6O/c17-8-3-1-2-7(12(8)18)11-13(15(21)26)24-16(25-14(11)20)23-10-4-5-22-6-9(10)19/h1-3,9-10,22H,4-6H2,(H2,21,26)(H3,20,23,24,25)/t9-,10+/m0/s1
InChIKeyYEJQZFAYBWSJCU-VHSXEESVSA-N
MW399.26 g/mol
LogP2.24
Rot. Bonds4

About 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide

6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 155095694) has the molecular formula C16H17Cl2FN6O and a molecular weight of 399.26 g/mol. Its IUPAC name is 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
PubChem CID155095694
Molecular FormulaC16H17Cl2FN6O
Molecular Weight399.26 g/mol
Exact Mass398.08
IUPAC Name6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1nc(N[C@@H]2CCNC[C@@H]2F)nc(N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2FN6O/c17-8-3-1-2-7(12(8)18)11-13(15(21)26)24-16(25-14(11)20)23-10-4-5-22-6-9(10)19/h1-3,9-10,22H,4-6H2,(H2,21,26)(H3,20,23,24,25)/t9-,10+/m0/s1
InChIKeyYEJQZFAYBWSJCU-VHSXEESVSA-N
XLogP2.24
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide (CID 155095694) is 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide is NC(=O)c1nc(N[C@@H]2CCNC[C@@H]2F)nc(N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is YEJQZFAYBWSJCU-VHSXEESVSA-N. The full InChI is InChI=1S/C16H17Cl2FN6O/c17-8-3-1-2-7(12(8)18)11-13(15(21)26)24-16(25-14(11)20)23-10-4-5-22-6-9(10)19/h1-3,9-10,22H,4-6H2,(H2,21,26)(H3,20,23,24,25)/t9-,10+/m0/s1.
What are the key properties of 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide?
6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 399.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2,3-dichlorophenyl)-2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 155095694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).