3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C18H23FN8 — CID 128990672

IUPAC3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)c(C#N)c1C
InChIInChI=1S/C18H23FN8/c1-11-12(2)24-25-17(15(11)8-20)22-9-14-7-13(19)10-27(14)16-5-6-21-18(23-16)26(3)4/h5-6,13-14H,7,9-10H2,1-4H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyVKABNBWEFVMSOP-KBPBESRZSA-N
MW370.44 g/mol
LogP1.85
Rot. Bonds5

About 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 128990672) has the molecular formula C18H23FN8 and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID128990672
Molecular FormulaC18H23FN8
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)c(C#N)c1C
InChIInChI=1S/C18H23FN8/c1-11-12(2)24-25-17(15(11)8-20)22-9-14-7-13(19)10-27(14)16-5-6-21-18(23-16)26(3)4/h5-6,13-14H,7,9-10H2,1-4H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyVKABNBWEFVMSOP-KBPBESRZSA-N
XLogP1.85
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 128990672) is 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)c(C#N)c1C.
What is the InChIKey of 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is VKABNBWEFVMSOP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23FN8/c1-11-12(2)24-25-17(15(11)8-20)22-9-14-7-13(19)10-27(14)16-5-6-21-18(23-16)26(3)4/h5-6,13-14H,7,9-10H2,1-4H3,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 370.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 128990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).