1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

C17H25F3N4O2 — CID 129000598

IUPAC1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)C1OCCCC1Nc1cc(N2CCC(O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23)
InChIKeyPODQKWHSNFONGD-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.60
Rot. Bonds4

About 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 129000598) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID129000598
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCC(C)C1OCCCC1Nc1cc(N2CCC(O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23)
InChIKeyPODQKWHSNFONGD-UHFFFAOYSA-N
XLogP2.60
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 129000598) is 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is CC(C)C1OCCCC1Nc1cc(N2CCC(O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is PODQKWHSNFONGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11(2)15-12(4-3-7-26-15)23-13-8-14(22-10-21-13)24-6-5-16(25,9-24)17(18,19)20/h8,10-12,15,25H,3-7,9H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 374.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 129000598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).