N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

C19H21FN8O2 — CID 135129251

IUPACN-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(CCF)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H21FN8O2/c1-26-11-14(9-21-26)28-5-2-16-17(28)18(30-15-3-7-29-12-15)25-19(24-16)23-13-8-22-27(10-13)6-4-20/h2,5,8-11,15H,3-4,6-7,12H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyLLFMMTJIYOOBGQ-HNNXBMFYSA-N
MW412.43 g/mol
LogP2.23
Rot. Bonds7

About N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine

N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 135129251) has the molecular formula C19H21FN8O2 and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID135129251
Molecular FormulaC19H21FN8O2
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC NameN-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
SMILESCn1cc(-n2ccc3nc(Nc4cnn(CCF)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H21FN8O2/c1-26-11-14(9-21-26)28-5-2-16-17(28)18(30-15-3-7-29-12-15)25-19(24-16)23-13-8-22-27(10-13)6-4-20/h2,5,8-11,15H,3-4,6-7,12H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyLLFMMTJIYOOBGQ-HNNXBMFYSA-N
XLogP2.23
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine (CID 135129251) is N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is Cn1cc(-n2ccc3nc(Nc4cnn(CCF)c4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is LLFMMTJIYOOBGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21FN8O2/c1-26-11-14(9-21-26)28-5-2-16-17(28)18(30-15-3-7-29-12-15)25-19(24-16)23-13-8-22-27(10-13)6-4-20/h2,5,8-11,15H,3-4,6-7,12H2,1H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine?
N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 412.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoroethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 135129251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).