[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

C26H40FN9O2 — CID 68597116

IUPAC[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
SMILESCCNc1nc(N)c(F)c(-c2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H40FN9O2/c1-6-29-24-30-21(19(27)23(28)31-24)20-18-14-36(26(4,5)22(18)33-32-20)25(37)35-12-15(2)34(11-16(35)3)13-17-7-9-38-10-8-17/h15-17H,6-14H2,1-5H3,(H,32,33)(H3,28,29,30,31)/t15-,16+/m1/s1
InChIKeyDKYFNHNABRXZTH-CVEARBPZSA-N
MW529.67 g/mol
LogP3.01
Rot. Bonds5

About [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone

[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 68597116) has the molecular formula C26H40FN9O2 and a molecular weight of 529.67 g/mol. Its IUPAC name is [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID68597116
Molecular FormulaC26H40FN9O2
Molecular Weight529.67 g/mol
Exact Mass529.33
IUPAC Name[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
SMILESCCNc1nc(N)c(F)c(-c2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C26H40FN9O2/c1-6-29-24-30-21(19(27)23(28)31-24)20-18-14-36(26(4,5)22(18)33-32-20)25(37)35-12-15(2)34(11-16(35)3)13-17-7-9-38-10-8-17/h15-17H,6-14H2,1-5H3,(H,32,33)(H3,28,29,30,31)/t15-,16+/m1/s1
InChIKeyDKYFNHNABRXZTH-CVEARBPZSA-N
XLogP3.01
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone (CID 68597116) is [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is CCNc1nc(N)c(F)c(-c2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is DKYFNHNABRXZTH-CVEARBPZSA-N. The full InChI is InChI=1S/C26H40FN9O2/c1-6-29-24-30-21(19(27)23(28)31-24)20-18-14-36(26(4,5)22(18)33-32-20)25(37)35-12-15(2)34(11-16(35)3)13-17-7-9-38-10-8-17/h15-17H,6-14H2,1-5H3,(H,32,33)(H3,28,29,30,31)/t15-,16+/m1/s1.
What are the key properties of [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone?
[3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 529.67 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-2-(ethylamino)-5-fluoropyrimidin-4-yl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).