3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol

C24H29F2N7O — CID 171725322

IUPAC3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol
SMILESC[C@@H]1CNCCN1c1nc(NC[C@@H]2CCCN2C)nc2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C24H29F2N7O/c1-14-12-27-8-10-33(14)23-16-11-18(26)21(20-17(25)6-3-7-19(20)34)29-22(16)30-24(31-23)28-13-15-5-4-9-32(15)2/h3,6-7,11,14-15,27,34H,4-5,8-10,12-13H2,1-2H3,(H,28,29,30,31)/t14-,15+/m1/s1
InChIKeyUWWMVQSFADQPMT-CABCVRRESA-N
MW469.54 g/mol
LogP2.98
Rot. Bonds5

About 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol

3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol (PubChem CID 171725322) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol
PubChem CID171725322
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol
SMILESC[C@@H]1CNCCN1c1nc(NC[C@@H]2CCCN2C)nc2nc(-c3c(O)cccc3F)c(F)cc12
InChIInChI=1S/C24H29F2N7O/c1-14-12-27-8-10-33(14)23-16-11-18(26)21(20-17(25)6-3-7-19(20)34)29-22(16)30-24(31-23)28-13-15-5-4-9-32(15)2/h3,6-7,11,14-15,27,34H,4-5,8-10,12-13H2,1-2H3,(H,28,29,30,31)/t14-,15+/m1/s1
InChIKeyUWWMVQSFADQPMT-CABCVRRESA-N
XLogP2.98
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol?
The IUPAC name of 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol (CID 171725322) is 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol.
What is the SMILES notation for 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol?
The canonical SMILES for 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol is C[C@@H]1CNCCN1c1nc(NC[C@@H]2CCCN2C)nc2nc(-c3c(O)cccc3F)c(F)cc12.
What is the InChIKey of 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol?
The InChIKey is UWWMVQSFADQPMT-CABCVRRESA-N. The full InChI is InChI=1S/C24H29F2N7O/c1-14-12-27-8-10-33(14)23-16-11-18(26)21(20-17(25)6-3-7-19(20)34)29-22(16)30-24(31-23)28-13-15-5-4-9-32(15)2/h3,6-7,11,14-15,27,34H,4-5,8-10,12-13H2,1-2H3,(H,28,29,30,31)/t14-,15+/m1/s1.
What are the key properties of 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol?
3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol has a molecular weight of 469.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[6-fluoro-4-[(2R)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]phenol is sourced from PubChem (CID 171725322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).