About tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70572200) has the molecular formula C29H37N7O3
and a molecular weight of 531.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate |
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| PubChem CID | 70572200 |
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| Molecular Formula | C29H37N7O3 |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.30 |
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| IUPAC Name | tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate |
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| SMILES | CN(Cc1cccc(-c2cnc(N3CCC(c4ccc(N)nc4)CC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H37N7O3/c1-29(2,3)39-28(38)34-18-26(37)35(4)19-20-6-5-7-22(14-20)24-16-32-27(33-17-24)36-12-10-21(11-13-36)23-8-9-25(30)31-15-23/h5-9,14-17,21H,10-13,18-19H2,1-4H3,(H2,30,31)(H,34,38) |
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| InChIKey | CQTBAROMQYBJCQ-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 126.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70572200) is tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2cnc(N3CCC(c4ccc(N)nc4)CC3)nc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The InChIKey is CQTBAROMQYBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-29(2,3)39-28(38)34-18-26(37)35(4)19-20-6-5-7-22(14-20)24-16-32-27(33-17-24)36-12-10-21(11-13-36)23-8-9-25(30)31-15-23/h5-9,14-17,21H,10-13,18-19H2,1-4H3,(H2,30,31)(H,34,38).
What are the key properties of tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 531.66 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[2-[4-(6-amino-3-pyridinyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70572200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).