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

C23H29FN8 — CID 146681117

IUPAC5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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(N5CCN(C)CC5)cn4)ncc3F)c21
InChIInChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
InChIKeyUHCMUGYUWQCODZ-MRXNPFEDSA-N
MW436.54 g/mol
LogP3.66
Rot. Bonds4

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

5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (PubChem CID 146681117) has the molecular formula C23H29FN8 and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
PubChem CID146681117
Molecular FormulaC23H29FN8
Molecular Weight436.54 g/mol
Exact Mass436.25
IUPAC Name5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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(N5CCN(C)CC5)cn4)ncc3F)c21
InChIInChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1
InChIKeyUHCMUGYUWQCODZ-MRXNPFEDSA-N
XLogP3.66
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine (CID 146681117) is 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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(N5CCN(C)CC5)cn4)ncc3F)c21.
What is the InChIKey of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
The InChIKey is UHCMUGYUWQCODZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m1/s1.
What are the key properties of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine?
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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 436.54 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-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 146681117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).