N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide

C22H29FN6O2 — CID 123549008

IUPACN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3F)ncn2)CCO1
InChIInChI=1S/C22H29FN6O2/c1-22(2)9-14(4-6-31-22)10-25-19-8-18(27-13-28-19)16-7-20(26-12-17(16)23)29-21(30)15-3-5-24-11-15/h7-8,12-15,24H,3-6,9-11H2,1-2H3,(H,25,27,28)(H,26,29,30)
InChIKeyDCXVYUIRDPCBOU-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.84
Rot. Bonds6

About N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide

N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 123549008) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID123549008
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC NameN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3F)ncn2)CCO1
InChIInChI=1S/C22H29FN6O2/c1-22(2)9-14(4-6-31-22)10-25-19-8-18(27-13-28-19)16-7-20(26-12-17(16)23)29-21(30)15-3-5-24-11-15/h7-8,12-15,24H,3-6,9-11H2,1-2H3,(H,25,27,28)(H,26,29,30)
InChIKeyDCXVYUIRDPCBOU-UHFFFAOYSA-N
XLogP2.84
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide (CID 123549008) is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCNC4)ncc3F)ncn2)CCO1.
What is the InChIKey of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is DCXVYUIRDPCBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-22(2)9-14(4-6-31-22)10-25-19-8-18(27-13-28-19)16-7-20(26-12-17(16)23)29-21(30)15-3-5-24-11-15/h7-8,12-15,24H,3-6,9-11H2,1-2H3,(H,25,27,28)(H,26,29,30).
What are the key properties of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide?
N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123549008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).