N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

C25H33FN8 — CID 155550205

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)c21
InChIInChI=1S/C25H33FN8/c1-17-6-4-5-11-34-24(17)20(15-29-34)23-21(26)16-28-25(31-23)30-22-8-7-19(14-27-22)33-12-9-18(10-13-33)32(2)3/h7-8,14-18H,4-6,9-13H2,1-3H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyUHRJHVJHZMDUJK-QGZVFWFLSA-N
MW464.59 g/mol
LogP4.44
Rot. Bonds5

About N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine

N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (PubChem CID 155550205) has the molecular formula C25H33FN8 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
PubChem CID155550205
Molecular FormulaC25H33FN8
Molecular Weight464.59 g/mol
Exact Mass464.28
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
SMILESC[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)c21
InChIInChI=1S/C25H33FN8/c1-17-6-4-5-11-34-24(17)20(15-29-34)23-21(26)16-28-25(31-23)30-22-8-7-19(14-27-22)33-12-9-18(10-13-33)32(2)3/h7-8,14-18H,4-6,9-13H2,1-3H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyUHRJHVJHZMDUJK-QGZVFWFLSA-N
XLogP4.44
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (CID 155550205) is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cn4)ncc3F)c21.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The InChIKey is UHRJHVJHZMDUJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33FN8/c1-17-6-4-5-11-34-24(17)20(15-29-34)23-21(26)16-28-25(31-23)30-22-8-7-19(14-27-22)33-12-9-18(10-13-33)32(2)3/h7-8,14-18H,4-6,9-13H2,1-3H3,(H,27,28,30,31)/t17-/m1/s1.
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine has a molecular weight of 464.59 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 155550205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).